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DeLiCAT SIGNED

Death and Life of Catalysts: a Theory-Guided Unified Approach for Non-Critical Metal Catalyst Development

Total Cost €

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EC-Contrib. €

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Partnership

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 DeLiCAT project word cloud

Explore the words cloud of the DeLiCAT project. It provides you a very rough idea of what is the project "DeLiCAT" about.

homogeneous    combining    carboxylic    validate    follow    heterogeneous    computations    most    loop    experiments    leap    strategy    deactivation    initial    catalysts    simulations    discovery    death    networks    predictions    valorization    exchange    principles    synthesis    reveal    computational    methodological    complementary    selectivity    practical    framework    innovative    hydrogen    multifunctional    reaction    guided    metal    simply    made    modern    formulate    efficient    transformations    life    critical    alcohols    unified    liquid    guide    first    delicat    esters    serendipitous    experimental    cheap    dehydrogenation    paths    computer    direct    optimal    chemical    acceptorless    acids    applicable    hold    trial    mechanistic    overlooked    selective    theoretical    sub    kinetic    prevent    insights    will    employed    biomass    screening    catalysis    hydrogenation    active    hierarchical    network    rigorous    theory    catalyst    promise    error    rational    tailor    sustainable    superior    durable   

Project "DeLiCAT" data sheet

The following table provides information about the project.

Coordinator
TECHNISCHE UNIVERSITEIT DELFT 

Organization address
address: STEVINWEG 1
city: DELFT
postcode: 2628 CN
website: www.tudelft.nl

contact info
title: n.a.
name: n.a.
surname: n.a.
function: n.a.
email: n.a.
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fax: n.a.

 Coordinator Country Netherlands [NL]
 Total cost 1˙999˙524 €
 EC max contribution 1˙999˙524 € (100%)
 Programme 1. H2020-EU.1.1. (EXCELLENT SCIENCE - European Research Council (ERC))
 Code Call ERC-2016-COG
 Funding Scheme ERC-COG
 Starting year 2017
 Duration (year-month-day) from 2017-05-01   to  2022-04-30

 Partnership

Take a look of project's partnership.

# participants  country  role  EC contrib. [€] 
1    TECHNISCHE UNIVERSITEIT DELFT NL (DELFT) coordinator 1˙973˙438.00
2    TECHNISCHE UNIVERSITEIT EINDHOVEN NL (EINDHOVEN) participant 26˙085.00

Map

 Project objective

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.

 Publications

year authors and title journal last update
List of publications.
2019 Pavel O. Kulyaev, Evgeny Alexandrovich Pidko
Operando modeling of multicomponent reactive solutions in homogeneous catalysis: from non‐standard free energies to reaction network control
published pages: , ISSN: 1867-3880, DOI: 10.1002/cctc.201901911
ChemCatChem 2019-11-07
2019 Georgy A. Filonenko, Dapeng Sun, Manuela Weber, Christian Müller, Evgeny A. Pidko
Multicolor Organometallic Mechanophores for Polymer Imaging Driven by Exciplex Level Interactions
published pages: 9687-9692, ISSN: 0002-7863, DOI: 10.1021/jacs.9b04121
Journal of the American Chemical Society 141/24 2019-11-07
2019 Robbert van Putten, Georgy A. Filonenko, Angela Gonzalez de Castro, Chong Liu, Manuela Weber, Christian Müller, Laurent Lefort, Evgeny Pidko
Mechanistic Complexity of Asymmetric Transfer Hydrogenation with Simple Mn–Diamine Catalysts
published pages: 3187-3196, ISSN: 0276-7333, DOI: 10.1021/acs.organomet.9b00457
Organometallics 38/16 2019-11-07
2018 Georgy A. Filonenko, Robbert van Putten, Emiel J. M. Hensen, Evgeny A. Pidko
Catalytic (de)hydrogenation promoted by non-precious metals – Co, Fe and Mn: recent advances in an emerging field
published pages: 1459-1483, ISSN: 0306-0012, DOI: 10.1039/C7CS00334J
Chemical Society Reviews 47/4 2019-06-12
2018 Nikolay Kosinov, Chong Liu, Emiel J. M. Hensen, Evgeny A. Pidko
Engineering of Transition Metal Catalysts Confined in Zeolites
published pages: 3177-3198, ISSN: 0897-4756, DOI: 10.1021/acs.chemmater.8b01311
Chemistry of Materials 30/10 2019-06-12
2018 Chong Liu, Robbert van Putten, Pavel O. Kulyaev, Georgy A. Filonenko, Evgeny A. Pidko
Computational insights into the catalytic role of the base promoters in ester hydrogenation with homogeneous non-pincer-based Mn-P,N catalyst
published pages: 136-143, ISSN: 0021-9517, DOI: 10.1016/j.jcat.2018.04.018
Journal of Catalysis 363 2019-06-12
2019 Robbert van Putten, Tim Wissink, Tijn Swinkels, Evgeny A. Pidko
Fuelling the hydrogen economy: Scale-up of an integrated formic acid-to-power system
published pages: , ISSN: 0360-3199, DOI: 10.1016/j.ijhydene.2019.01.153
International Journal of Hydrogen Energy 2019-05-27
2018 Konstantinos D. Vogiatzis, Mikhail V. Polynski, Justin K. Kirkland, Jacob Townsend, Ali Hashemi, Chong Liu, Evgeny A. Pidko
Computational Approach to Molecular Catalysis by 3d Transition Metals: Challenges and Opportunities
published pages: 2453-2523, ISSN: 0009-2665, DOI: 10.1021/acs.chemrev.8b00361
Chemical Reviews 119/4 2019-05-27
2018 Lukáš Grajciar, Christopher J. Heard, Anton A. Bondarenko, Mikhail V. Polynski, Jittima Meeprasert, Evgeny A. Pidko, Petr Nachtigall
Towards operando computational modeling in heterogeneous catalysis
published pages: , ISSN: 0306-0012, DOI: 10.1039/c8cs00398j
Chemical Society Reviews 2019-04-14
2018 Georgy A. Filonenko, Jody A. M. Lugger, Chong Liu, Ellen P. A. van Heeswijk, Marco M. R. M. Hendrix, Manuela Weber, Christian Müller, Emiel J. M. Hensen, Rint P. Sijbesma, Evgeny A. Pidko
Tracking Local Mechanical Impact in Heterogeneous Polymers with Direct Optical Imaging
published pages: , ISSN: 1433-7851, DOI: 10.1002/anie.201809108
Angewandte Chemie International Edition 2019-04-14

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