Project acronym 3MC
Project 3D Model Catalysts to explore new routes to sustainable fuels
Researcher (PI) Petra Elisabeth De jongh
Host Institution (HI) UNIVERSITEIT UTRECHT
Call Details Consolidator Grant (CoG), PE4, ERC-2014-CoG
Summary Currently fuels, plastics, and drugs are predominantly manufactured from oil. A transition towards renewable resources critically depends on new catalysts, for instance to convert small molecules (such as solar or biomass derived hydrogen, carbon monoxide, water and carbon dioxide) into more complex ones (such as oxygenates, containing oxygen atoms in their structure). Catalyst development now often depends on trial and error rather than rational design, as the heterogeneity of these composite systems hampers detailed understanding of the role of each of the components.
I propose 3D model catalysts as a novel enabling tool to overcome this problem. Their well-defined nature allows unprecedented precision in the variation of structural parameters (morphology, spatial distribution) of the individual components, while at the same time they mimic real catalysts closely enough to allow testing under industrially relevant conditions. Using this approach I will address fundamental questions, such as:
* What are the mechanisms (structural, electronic, chemical) by which non-metal promoters influence the functionality of copper-based catalysts?
* Which nanoalloys can be formed, how does their composition influence the surface active sites and catalytic functionality under reaction conditions?
* Which size and interface effects occur, and how can we use them to tune the actitivity and selectivity towards desired products?
Our 3D model catalysts will be assembled from ordered mesoporous silica and carbon support materials and Cu-based promoted and bimetallic nanoparticles. The combination with high resolution characterization and testing under realistic conditions allows detailed insight into the role of the different components; critical for the rational design of novel catalysts for a future more sustainable production of chemicals and fuels from renewable resources.
Summary
Currently fuels, plastics, and drugs are predominantly manufactured from oil. A transition towards renewable resources critically depends on new catalysts, for instance to convert small molecules (such as solar or biomass derived hydrogen, carbon monoxide, water and carbon dioxide) into more complex ones (such as oxygenates, containing oxygen atoms in their structure). Catalyst development now often depends on trial and error rather than rational design, as the heterogeneity of these composite systems hampers detailed understanding of the role of each of the components.
I propose 3D model catalysts as a novel enabling tool to overcome this problem. Their well-defined nature allows unprecedented precision in the variation of structural parameters (morphology, spatial distribution) of the individual components, while at the same time they mimic real catalysts closely enough to allow testing under industrially relevant conditions. Using this approach I will address fundamental questions, such as:
* What are the mechanisms (structural, electronic, chemical) by which non-metal promoters influence the functionality of copper-based catalysts?
* Which nanoalloys can be formed, how does their composition influence the surface active sites and catalytic functionality under reaction conditions?
* Which size and interface effects occur, and how can we use them to tune the actitivity and selectivity towards desired products?
Our 3D model catalysts will be assembled from ordered mesoporous silica and carbon support materials and Cu-based promoted and bimetallic nanoparticles. The combination with high resolution characterization and testing under realistic conditions allows detailed insight into the role of the different components; critical for the rational design of novel catalysts for a future more sustainable production of chemicals and fuels from renewable resources.
Max ERC Funding
1 999 625 €
Duration
Start date: 2015-09-01, End date: 2020-08-31
Project acronym AXONGROWTH
Project Systematic analysis of the molecular mechanisms underlying axon growth during development and following injury
Researcher (PI) Oren Schuldiner
Host Institution (HI) WEIZMANN INSTITUTE OF SCIENCE
Call Details Consolidator Grant (CoG), LS5, ERC-2013-CoG
Summary Axon growth potential declines during development, contributing to the lack of effective regeneration in the adult central nervous system. What determines the intrinsic growth potential of neurites, and how such growth is regulated during development, disease and following injury is a fundamental question in neuroscience. Although multiple lines of evidence indicate that intrinsic growth capability is genetically encoded, its nature remains poorly defined. Neuronal remodeling of the Drosophila mushroom body offers a unique opportunity to study the mechanisms of various types of axon degeneration and growth. We have recently demonstrated that regrowth of axons following developmental pruning is not only distinct from initial outgrowth but also shares molecular similarities with regeneration following injury. In this proposal we combine state of the art tools from genomics, functional genetics and microscopy to perform a comprehensive study of the mechanisms underlying axon growth during development and following injury. First, we will combine genetic, biochemical and genomic studies to gain a mechanistic understanding of the developmental regrowth program. Next, we will perform extensive transcriptomic analyses and comparisons aimed at defining the genetic programs involved in initial axon growth, developmental regrowth, and regeneration following injury. Finally, we will harness the genetic power of Drosophila to perform a comprehensive functional analysis of genes and pathways, those previously known and new ones that we will discover, in various neurite growth paradigms. Importantly, these functional assays will be performed in the same organism, allowing us to use identical genetic mutations across our analyses. To this end, our identification of a new genetic program regulating developmental axon regrowth, together with emerging tools in genomics, places us in a unique position to gain a broad understanding of axon growth during development and following injury.
Summary
Axon growth potential declines during development, contributing to the lack of effective regeneration in the adult central nervous system. What determines the intrinsic growth potential of neurites, and how such growth is regulated during development, disease and following injury is a fundamental question in neuroscience. Although multiple lines of evidence indicate that intrinsic growth capability is genetically encoded, its nature remains poorly defined. Neuronal remodeling of the Drosophila mushroom body offers a unique opportunity to study the mechanisms of various types of axon degeneration and growth. We have recently demonstrated that regrowth of axons following developmental pruning is not only distinct from initial outgrowth but also shares molecular similarities with regeneration following injury. In this proposal we combine state of the art tools from genomics, functional genetics and microscopy to perform a comprehensive study of the mechanisms underlying axon growth during development and following injury. First, we will combine genetic, biochemical and genomic studies to gain a mechanistic understanding of the developmental regrowth program. Next, we will perform extensive transcriptomic analyses and comparisons aimed at defining the genetic programs involved in initial axon growth, developmental regrowth, and regeneration following injury. Finally, we will harness the genetic power of Drosophila to perform a comprehensive functional analysis of genes and pathways, those previously known and new ones that we will discover, in various neurite growth paradigms. Importantly, these functional assays will be performed in the same organism, allowing us to use identical genetic mutations across our analyses. To this end, our identification of a new genetic program regulating developmental axon regrowth, together with emerging tools in genomics, places us in a unique position to gain a broad understanding of axon growth during development and following injury.
Max ERC Funding
2 000 000 €
Duration
Start date: 2014-03-01, End date: 2019-02-28
Project acronym Brain circRNAs
Project Rounding the circle: Unravelling the biogenesis, function and mechanism of action of circRNAs in the Drosophila brain.
Researcher (PI) Sebastian Kadener
Host Institution (HI) THE HEBREW UNIVERSITY OF JERUSALEM
Call Details Consolidator Grant (CoG), LS5, ERC-2014-CoG
Summary Tight regulation of RNA metabolism is essential for normal brain function. This includes co and post-transcriptional regulation, which are extremely prevalent in neurons. Recently, circular RNAs (circRNAs), a highly abundant new type of regulatory non-coding RNA have been found across the animal kingdom. Two of these RNAs have been shown to act as miRNA sponges but no function is known for the thousands of other circRNAs, indicating the existence of a widespread layer of previously unknown gene regulation.
The present proposal aims to comprehensively determine the role and mode of actions of circRNAs in gene expression and RNA metabolism in the fly brain. We will do so by studying their biogenesis, transport, and mechanism of action, as well as by determining the roles of circRNAs in neuronal function and behaviour. Briefly, we will: 1) identify factors involved in the biogenesis, localization, and stabilization of circRNAs; 2) determine neuro-developmental, molecular, neural and behavioural phenotypes associated with down or up regulation of specific circRNAs; 3) study the molecular mechanisms of action of circRNAs: identify circRNAs that work as miRNA sponges and determine whether circRNAs can encode proteins or act as signalling molecules and 4) perform mechanistic studies in order to determine cause-effect relationships between circRNA function and brain physiology and behaviour.
The present proposal will reveal the key pathways by which circRNAs control gene expression and influence neuronal function and behaviour. Therefore it will be one of the pioneer works in the study of this new and important area of research, which we predict will fundamentally transform the study of gene expression regulation in the brain
Summary
Tight regulation of RNA metabolism is essential for normal brain function. This includes co and post-transcriptional regulation, which are extremely prevalent in neurons. Recently, circular RNAs (circRNAs), a highly abundant new type of regulatory non-coding RNA have been found across the animal kingdom. Two of these RNAs have been shown to act as miRNA sponges but no function is known for the thousands of other circRNAs, indicating the existence of a widespread layer of previously unknown gene regulation.
The present proposal aims to comprehensively determine the role and mode of actions of circRNAs in gene expression and RNA metabolism in the fly brain. We will do so by studying their biogenesis, transport, and mechanism of action, as well as by determining the roles of circRNAs in neuronal function and behaviour. Briefly, we will: 1) identify factors involved in the biogenesis, localization, and stabilization of circRNAs; 2) determine neuro-developmental, molecular, neural and behavioural phenotypes associated with down or up regulation of specific circRNAs; 3) study the molecular mechanisms of action of circRNAs: identify circRNAs that work as miRNA sponges and determine whether circRNAs can encode proteins or act as signalling molecules and 4) perform mechanistic studies in order to determine cause-effect relationships between circRNA function and brain physiology and behaviour.
The present proposal will reveal the key pathways by which circRNAs control gene expression and influence neuronal function and behaviour. Therefore it will be one of the pioneer works in the study of this new and important area of research, which we predict will fundamentally transform the study of gene expression regulation in the brain
Max ERC Funding
1 971 750 €
Duration
Start date: 2016-02-01, End date: 2021-01-31
Project acronym CLAUSTRUM
Project The Claustrum: A Circuit Hub for Attention
Researcher (PI) Amihai CITRI
Host Institution (HI) THE HEBREW UNIVERSITY OF JERUSALEM
Call Details Consolidator Grant (CoG), LS5, ERC-2017-COG
Summary Our senses face a constant barrage of information. Hence, understanding how our brain enables us to attend to relevant stimuli, while ignoring distractions, is of increasing biomedical importance. Recently, I discovered that the claustrum, a multi-sensory hub and recipient of extensive neuromodulatory input, enables resilience to distraction.
In my ERC project, I will explore the mechanisms underlying claustral mediation of resilience to distraction and develop novel approaches for assessing and modulating attention in mice, with implications for humans. Transgenic mouse models that I identified as enabling selective access to claustral neurons overcome its limiting anatomy, making the claustrum accessible to functional investigation. Using this novel genetic access, I obtained preliminary results strongly suggesting that the claustrum functions to filter distractions by adjusting cortical sensory gain.
My specific aims are: 1) To delineate the mechanisms whereby the claustrum achieves sensory gain control, by applying in-vivo cell-attached, multi-unit and fiber photometry recordings from claustral and cortical neurons during attention-demanding tasks. 2) To discriminate between the functions of the claustrum in multi-sensory integration and implementation of attention strategies, by employing multi-sensory behavioral paradigms while modulating claustral function. 3) To develop validated complementary physiological and behavioral protocols for adjusting claustral mediation of attention via neuromodulation.
This study is unique in its focus and aims: it will provide a stringent neurophysiological framework for defining a key mechanism underlying cognitive concepts of attention, and establish a novel platform for studying the function of the claustrum and manipulating its activity. The project is designed to achieve breakthroughs of fundamental nature and potentially lead to diagnostic and therapeutic advances relevant to attention disorders.
Summary
Our senses face a constant barrage of information. Hence, understanding how our brain enables us to attend to relevant stimuli, while ignoring distractions, is of increasing biomedical importance. Recently, I discovered that the claustrum, a multi-sensory hub and recipient of extensive neuromodulatory input, enables resilience to distraction.
In my ERC project, I will explore the mechanisms underlying claustral mediation of resilience to distraction and develop novel approaches for assessing and modulating attention in mice, with implications for humans. Transgenic mouse models that I identified as enabling selective access to claustral neurons overcome its limiting anatomy, making the claustrum accessible to functional investigation. Using this novel genetic access, I obtained preliminary results strongly suggesting that the claustrum functions to filter distractions by adjusting cortical sensory gain.
My specific aims are: 1) To delineate the mechanisms whereby the claustrum achieves sensory gain control, by applying in-vivo cell-attached, multi-unit and fiber photometry recordings from claustral and cortical neurons during attention-demanding tasks. 2) To discriminate between the functions of the claustrum in multi-sensory integration and implementation of attention strategies, by employing multi-sensory behavioral paradigms while modulating claustral function. 3) To develop validated complementary physiological and behavioral protocols for adjusting claustral mediation of attention via neuromodulation.
This study is unique in its focus and aims: it will provide a stringent neurophysiological framework for defining a key mechanism underlying cognitive concepts of attention, and establish a novel platform for studying the function of the claustrum and manipulating its activity. The project is designed to achieve breakthroughs of fundamental nature and potentially lead to diagnostic and therapeutic advances relevant to attention disorders.
Max ERC Funding
1 995 000 €
Duration
Start date: 2018-03-01, End date: 2023-02-28
Project acronym CMTaaRS
Project Defective protein translation as a pathogenic mechanism of peripheral neuropathy
Researcher (PI) Erik Jan Marthe STORKEBAUM
Host Institution (HI) STICHTING KATHOLIEKE UNIVERSITEIT
Call Details Consolidator Grant (CoG), LS5, ERC-2017-COG
Summary Familial forms of neurodegenerative diseases are caused by mutations in a single gene. It is unknown whether distinct mutations in the same gene or in functionally related genes cause disease through similar or disparate mechanisms. Furthermore, the precise molecular mechanisms underlying virtually all neurodegenerative disorders are poorly understood, and effective treatments are typically lacking.
This is also the case for Charcot-Marie-Tooth (CMT) peripheral neuropathy caused by mutations in five distinct tRNA synthetase (aaRS) genes. We previously generated Drosophila CMT-aaRS models and used a novel method for cell-type-specific labeling of newly synthesized proteins in vivo to show that impaired protein translation may represent a common pathogenic mechanism.
In this proposal, I aim to determine whether translation is also inhibited in CMT-aaRS mouse models, and whether all mutations cause disease through gain-of-toxic-function, or alternatively, whether some mutations act through a dominant-negative mechanism. In addition, I will evaluate whether all CMT-aaRS mutant proteins inhibit translation, and I will test the hypothesis, raised by our unpublished preliminary data shown here, that a defect in the transfer of the (aminoacylated) tRNA from the mutant synthetase to elongation factor eEF1A is the molecular mechanism underlying CMT-aaRS. Finally, I will validate the identified molecular mechanism in CMT-aaRS mouse models, as the most disease-relevant mammalian model.
I expect to elucidate whether all CMT-aaRS mutations cause disease through a common molecular mechanism that involves inhibition of translation. This is of key importance from a therapeutic perspective, as a common pathogenic mechanism allows for a unified therapeutic approach. Furthermore, this proposal has the potential to unravel the detailed molecular mechanism underlying CMT-aaRS, what would constitute a breakthrough and a requirement for rational drug design for this incurable disease.
Summary
Familial forms of neurodegenerative diseases are caused by mutations in a single gene. It is unknown whether distinct mutations in the same gene or in functionally related genes cause disease through similar or disparate mechanisms. Furthermore, the precise molecular mechanisms underlying virtually all neurodegenerative disorders are poorly understood, and effective treatments are typically lacking.
This is also the case for Charcot-Marie-Tooth (CMT) peripheral neuropathy caused by mutations in five distinct tRNA synthetase (aaRS) genes. We previously generated Drosophila CMT-aaRS models and used a novel method for cell-type-specific labeling of newly synthesized proteins in vivo to show that impaired protein translation may represent a common pathogenic mechanism.
In this proposal, I aim to determine whether translation is also inhibited in CMT-aaRS mouse models, and whether all mutations cause disease through gain-of-toxic-function, or alternatively, whether some mutations act through a dominant-negative mechanism. In addition, I will evaluate whether all CMT-aaRS mutant proteins inhibit translation, and I will test the hypothesis, raised by our unpublished preliminary data shown here, that a defect in the transfer of the (aminoacylated) tRNA from the mutant synthetase to elongation factor eEF1A is the molecular mechanism underlying CMT-aaRS. Finally, I will validate the identified molecular mechanism in CMT-aaRS mouse models, as the most disease-relevant mammalian model.
I expect to elucidate whether all CMT-aaRS mutations cause disease through a common molecular mechanism that involves inhibition of translation. This is of key importance from a therapeutic perspective, as a common pathogenic mechanism allows for a unified therapeutic approach. Furthermore, this proposal has the potential to unravel the detailed molecular mechanism underlying CMT-aaRS, what would constitute a breakthrough and a requirement for rational drug design for this incurable disease.
Max ERC Funding
2 000 000 €
Duration
Start date: 2018-06-01, End date: 2023-05-31
Project acronym ColloQuantO
Project Colloidal Quantum Dot Quantum Optics
Researcher (PI) Dan Oron
Host Institution (HI) WEIZMANN INSTITUTE OF SCIENCE LTD
Call Details Consolidator Grant (CoG), PE4, ERC-2015-CoG
Summary Colloidal semiconductor nanocrystals have already found significant use in various arenas, including bioimaging, displays, lighting, photovoltaics and catalysis. Here we aim to harness the extremely broad synthetic toolbox of colloidal semiconductor quantum dots in order to utilize them as unique sources of quantum states of light, extending well beyond the present attempts to use them as single photon sources. By tailoring the shape, size, composition and the organic ligand layer of quantum dots, rods and platelets, we propose their use as sources exhibiting a deterministic number of emitted photons upon saturated excitation and as tunable sources of correlated and entangled photon pairs. The versatility afforded in their fabrication by colloidal synthesis, rather than by epitaxial growth, presents a potential pathway to overcome some of the significant limitations of present-day solid state sources of nonclassical light, including color tunability, fidelity and ease of assembly into devices.
This program is a concerted effort both on colloidal synthesis of complex multicomponent semiconductor nanocrystals and on cutting edge photophysical studies at the single nanocrystal level. This should enable new types of emitters of nonclassical light, as well as provide a platform for the implementation of recently suggested schemes in quantum optics which have never been experimentally demonstrated. These include room temperature sources of exactly two (or more) photons, correlated photon pairs from quantum dot molecules and entanglement based on time reordering. Fulfilling the optical and material requirements from this type of system, including photostability, control of carrier-carrier interactions, and a large quantum yield, will inevitably reveal some of the fundamental properties of coupled carriers in strongly confined structures.
Summary
Colloidal semiconductor nanocrystals have already found significant use in various arenas, including bioimaging, displays, lighting, photovoltaics and catalysis. Here we aim to harness the extremely broad synthetic toolbox of colloidal semiconductor quantum dots in order to utilize them as unique sources of quantum states of light, extending well beyond the present attempts to use them as single photon sources. By tailoring the shape, size, composition and the organic ligand layer of quantum dots, rods and platelets, we propose their use as sources exhibiting a deterministic number of emitted photons upon saturated excitation and as tunable sources of correlated and entangled photon pairs. The versatility afforded in their fabrication by colloidal synthesis, rather than by epitaxial growth, presents a potential pathway to overcome some of the significant limitations of present-day solid state sources of nonclassical light, including color tunability, fidelity and ease of assembly into devices.
This program is a concerted effort both on colloidal synthesis of complex multicomponent semiconductor nanocrystals and on cutting edge photophysical studies at the single nanocrystal level. This should enable new types of emitters of nonclassical light, as well as provide a platform for the implementation of recently suggested schemes in quantum optics which have never been experimentally demonstrated. These include room temperature sources of exactly two (or more) photons, correlated photon pairs from quantum dot molecules and entanglement based on time reordering. Fulfilling the optical and material requirements from this type of system, including photostability, control of carrier-carrier interactions, and a large quantum yield, will inevitably reveal some of the fundamental properties of coupled carriers in strongly confined structures.
Max ERC Funding
2 000 000 €
Duration
Start date: 2016-05-01, End date: 2021-04-30
Project acronym corr-DFT
Project Improving the accuracy and reliability of electronic structure calculations: New exchange-correlation functionals from a rigorous expansion at infinite coupling strength
Researcher (PI) Paola Gori-Giorgi
Host Institution (HI) STICHTING VU
Call Details Consolidator Grant (CoG), PE4, ERC-2014-CoG
Summary By virtue of its computational efficiency, Kohn-Sham (KS) density functional theory (DFT) is the method of choice for the electronic structure calculations in computational chemistry and solid-state physics. Despite its enormous successes, KS DFT’s predictive power and overall usefulness are still hampered by inadequate approximations for near-degenerate and strongly-correlated systems. Crucial examples are transition metal complexes (key for catalysis), stretched chemical bonds (key to predict chemical reactions), technologically advanced functional materials, and manmade nanostructures.
I aim to address these fundamental issues, by constructing a novel framework for electronic structure calculations at all correlation regimes. This new approach is based on recent formal developments from my group, which reproduce key features of strong correlation within KS DFT, without any artificial symmetry breaking. My results on the exact infinite-coupling-strength expansion of KS DFT will be used to endow that theory with many-body properties from the ground up, thereby removing its intrinsic bias for weak correlation regimes.
This requires novel combinations of ideas from three research communities: chemists and physicists that develop approximations for KS DFT, condensed matter physicists that work on strongly-correlated systems using lattice hamiltonians, and mathematicians working on mass transportation theory. The strong-correlation limit of DFT enables these links by defining a natural framework for extending lattice-based results to the real space continuum. On the other hand, this limit has a mathematical structure formally equivalent to the optimal transport problem of mathematics, enabling adaptation of methods and algorithms.
The new approximations will be implemented with the assistance of an industrial partner and validated on representative benchmark chemical and physical systems.
Summary
By virtue of its computational efficiency, Kohn-Sham (KS) density functional theory (DFT) is the method of choice for the electronic structure calculations in computational chemistry and solid-state physics. Despite its enormous successes, KS DFT’s predictive power and overall usefulness are still hampered by inadequate approximations for near-degenerate and strongly-correlated systems. Crucial examples are transition metal complexes (key for catalysis), stretched chemical bonds (key to predict chemical reactions), technologically advanced functional materials, and manmade nanostructures.
I aim to address these fundamental issues, by constructing a novel framework for electronic structure calculations at all correlation regimes. This new approach is based on recent formal developments from my group, which reproduce key features of strong correlation within KS DFT, without any artificial symmetry breaking. My results on the exact infinite-coupling-strength expansion of KS DFT will be used to endow that theory with many-body properties from the ground up, thereby removing its intrinsic bias for weak correlation regimes.
This requires novel combinations of ideas from three research communities: chemists and physicists that develop approximations for KS DFT, condensed matter physicists that work on strongly-correlated systems using lattice hamiltonians, and mathematicians working on mass transportation theory. The strong-correlation limit of DFT enables these links by defining a natural framework for extending lattice-based results to the real space continuum. On the other hand, this limit has a mathematical structure formally equivalent to the optimal transport problem of mathematics, enabling adaptation of methods and algorithms.
The new approximations will be implemented with the assistance of an industrial partner and validated on representative benchmark chemical and physical systems.
Max ERC Funding
1 999 891 €
Duration
Start date: 2015-08-01, End date: 2020-07-31
Project acronym DeLiCAT
Project Death and Life of Catalysts: a Theory-Guided Unified Approach for Non-Critical Metal Catalyst Development
Researcher (PI) Evgeny Alexandrovich PIDKO
Host Institution (HI) TECHNISCHE UNIVERSITEIT DELFT
Call Details Consolidator Grant (CoG), PE4, ERC-2016-COG
Summary Most of the developments in catalyst are still based on serendipitous and trial-and-error approaches, in which potential systems can be overlooked simply because of the sub-optimal conditions of the initial activity assessment. Mechanistic and kinetic studies could provide a framework for a more adequate assessment of new catalysts, but such rigorous experiments are not practical for general catalyst discovery. Modern chemical theory and computations hold a promise to be employed in new efficient theory-guided approaches for rational catalyst and process development.
The main aim of DeLiCat is to formulate a hierarchical computational strategy for the design and synthesis of new non-critical metal-based catalysts for sustainable chemical transformations. New, durable and cheap, yet, highly active and selective tailor-made catalyst for hydrogenation of carboxylic acids and their esters as well as for acceptorless dehydrogenation of alcohols will be developed. The research will follow an innovative strategy combining advanced chemical theory, computational screening and experimental approaches from the fields of homogeneous and heterogeneous catalysis in an efficient knowledge exchange loop. Computer simulations will reveal complex reaction networks that determine the “death” and the “life” of catalyst systems. These insights will be used in targeted design of novel multifunctional catalyst systems to direct the selectivity of the reaction network and to prevent deactivation paths. Complementary experimental studies will guide and validate the theoretical predictions.
DeLiCAT represents a leap forward in unified first principles-guided catalyst design for liquid phase chemical transformations. The new theoretical concepts, methodological advances as well as the novel superior catalyst systems developed here will be applicable in various areas including biomass valorization, homogeneous and heterogeneous catalysis as well as hydrogen technology.
Summary
Most of the developments in catalyst are still based on serendipitous and trial-and-error approaches, in which potential systems can be overlooked simply because of the sub-optimal conditions of the initial activity assessment. Mechanistic and kinetic studies could provide a framework for a more adequate assessment of new catalysts, but such rigorous experiments are not practical for general catalyst discovery. Modern chemical theory and computations hold a promise to be employed in new efficient theory-guided approaches for rational catalyst and process development.
The main aim of DeLiCat is to formulate a hierarchical computational strategy for the design and synthesis of new non-critical metal-based catalysts for sustainable chemical transformations. New, durable and cheap, yet, highly active and selective tailor-made catalyst for hydrogenation of carboxylic acids and their esters as well as for acceptorless dehydrogenation of alcohols will be developed. The research will follow an innovative strategy combining advanced chemical theory, computational screening and experimental approaches from the fields of homogeneous and heterogeneous catalysis in an efficient knowledge exchange loop. Computer simulations will reveal complex reaction networks that determine the “death” and the “life” of catalyst systems. These insights will be used in targeted design of novel multifunctional catalyst systems to direct the selectivity of the reaction network and to prevent deactivation paths. Complementary experimental studies will guide and validate the theoretical predictions.
DeLiCAT represents a leap forward in unified first principles-guided catalyst design for liquid phase chemical transformations. The new theoretical concepts, methodological advances as well as the novel superior catalyst systems developed here will be applicable in various areas including biomass valorization, homogeneous and heterogeneous catalysis as well as hydrogen technology.
Max ERC Funding
1 999 524 €
Duration
Start date: 2017-05-01, End date: 2022-04-30
Project acronym FICOMOL
Project Field Control of Cold Molecular Collisions
Researcher (PI) Sebastiaan Y T VAN DE MEERAKKER
Host Institution (HI) STICHTING KATHOLIEKE UNIVERSITEIT
Call Details Consolidator Grant (CoG), PE4, ERC-2018-COG
Summary It is a long held dream of chemical physicists to study (and to control!) the interactions between individual molecules in completely specified collisions. This project brings this goal within reach. I will develop novel methods to study collisions between individual molecules at temperatures between 10 mK and 10 K, and to manipulate their interaction using electric and magnetic fields. Under these cold conditions, the collisions are dominated by quantum effects such as interference and tunneling. Scattering resonances occur that respond sensitively to external electric or magnetic fields, yielding the thrilling perspective to provide “control knobs” to steer the outcome of a collision. Building on my unique experience with state-of-the-art molecular beam deceleration methods, I will study scattering resonances for chemically relevant systems involving molecules such as OH, NO, NH3 and H2CO in crossed beam experiments. Using external electric or magnetic fields, we will tune the positions and widths of resonances, such that collision rates can be changed by orders of magnitude. This type of “collision engineering” will be used to induce and study hitherto unexplored quantum phenomena, such as the merging of individual resonances, and resonant energy transfer in bimolecular collisions. Measurements of exotic collision phenomena under yet unexplored conditions as proposed here provide excellent tests for quantum theories of molecular interactions, and pave the way towards the engineering of novel quantum structures, or the collective properties of interacting molecular systems. The proposed research program will transform this field from merely “probing nature” with the highest possible detail to “manipulating nature” with the highest possible level of control. It will open up a new and intellectually rich research field in chemical physics and physical chemistry, and will be a major breakthrough in the emerging research field of cold molecules.
Summary
It is a long held dream of chemical physicists to study (and to control!) the interactions between individual molecules in completely specified collisions. This project brings this goal within reach. I will develop novel methods to study collisions between individual molecules at temperatures between 10 mK and 10 K, and to manipulate their interaction using electric and magnetic fields. Under these cold conditions, the collisions are dominated by quantum effects such as interference and tunneling. Scattering resonances occur that respond sensitively to external electric or magnetic fields, yielding the thrilling perspective to provide “control knobs” to steer the outcome of a collision. Building on my unique experience with state-of-the-art molecular beam deceleration methods, I will study scattering resonances for chemically relevant systems involving molecules such as OH, NO, NH3 and H2CO in crossed beam experiments. Using external electric or magnetic fields, we will tune the positions and widths of resonances, such that collision rates can be changed by orders of magnitude. This type of “collision engineering” will be used to induce and study hitherto unexplored quantum phenomena, such as the merging of individual resonances, and resonant energy transfer in bimolecular collisions. Measurements of exotic collision phenomena under yet unexplored conditions as proposed here provide excellent tests for quantum theories of molecular interactions, and pave the way towards the engineering of novel quantum structures, or the collective properties of interacting molecular systems. The proposed research program will transform this field from merely “probing nature” with the highest possible detail to “manipulating nature” with the highest possible level of control. It will open up a new and intellectually rich research field in chemical physics and physical chemistry, and will be a major breakthrough in the emerging research field of cold molecules.
Max ERC Funding
2 000 000 €
Duration
Start date: 2019-03-01, End date: 2024-02-29
Project acronym ICONICAL
Project In control of exciton and charge dynamics in molecular crystals
Researcher (PI) Ferdinand Cornelius Grozema
Host Institution (HI) TECHNISCHE UNIVERSITEIT DELFT
Call Details Consolidator Grant (CoG), PE4, ERC-2014-CoG
Summary The aim of the work proposed here is to achieve control over charge and excited state dynamics in organic crystalline materials and in this way to come to solid state materials with explicit built-in functionality. The charge and excited state dynamics do not only depend on the properties of individual molecules but are to a large extent determined by the interactions between multiple molecules. By careful engineering of the properties of individual molecules and of the way they aggregate in the solid crystalline state it is in principle possible to design materials that exhibit a specific functionality. Examples of this are materials that are optimized to give high charge carrier mobilities and high exciton diffusion coefficients. It is also possible to design more complex functionality. An example of this is singlet exciton fission, a process by which one singlet excited state transforms into a combination of two triplet states. This spin-allowed process can in principle increase the efficiency of organic solar cells by a factor 1.5. A second example is upconversion of low energy photons into higher energy photons. This is possible by combining two low-energy triplet excited states into a single singlet excited state by triplet-triplet annihilation. Finally, it is possible gain control over charge separation on the interface of two different materials to increase the charge separation efficiency in photovoltaic cells.
In this work, we will explore ways to achieve control of charge and exciton dynamics in a combined effort including organic synthesis, computational chemistry and time-resolved spectroscopy and conductivity experiments. This research represents a major step forward in the understanding of the relation between molecular and solid state structure and the electronic properties of organic crystalline materials. This is of considerable fundamental interest but also has direct implications for the utilization of these materials in electronic devices.
Summary
The aim of the work proposed here is to achieve control over charge and excited state dynamics in organic crystalline materials and in this way to come to solid state materials with explicit built-in functionality. The charge and excited state dynamics do not only depend on the properties of individual molecules but are to a large extent determined by the interactions between multiple molecules. By careful engineering of the properties of individual molecules and of the way they aggregate in the solid crystalline state it is in principle possible to design materials that exhibit a specific functionality. Examples of this are materials that are optimized to give high charge carrier mobilities and high exciton diffusion coefficients. It is also possible to design more complex functionality. An example of this is singlet exciton fission, a process by which one singlet excited state transforms into a combination of two triplet states. This spin-allowed process can in principle increase the efficiency of organic solar cells by a factor 1.5. A second example is upconversion of low energy photons into higher energy photons. This is possible by combining two low-energy triplet excited states into a single singlet excited state by triplet-triplet annihilation. Finally, it is possible gain control over charge separation on the interface of two different materials to increase the charge separation efficiency in photovoltaic cells.
In this work, we will explore ways to achieve control of charge and exciton dynamics in a combined effort including organic synthesis, computational chemistry and time-resolved spectroscopy and conductivity experiments. This research represents a major step forward in the understanding of the relation between molecular and solid state structure and the electronic properties of organic crystalline materials. This is of considerable fundamental interest but also has direct implications for the utilization of these materials in electronic devices.
Max ERC Funding
2 000 000 €
Duration
Start date: 2015-06-01, End date: 2020-05-31
