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

Información del proyecto

DeLiCAT

Identificador del acuerdo de subvención: 725686

DOI

10.3030/725686

Proyecto cerrado

Fecha de la firma de la CE 17 Enero 2017

Fecha de inicio 1 Mayo 2017

Fecha de finalización 30 Abril 2022

Financiado con arreglo a

• EXCELLENT SCIENCE - European Research Council (ERC)

Coste total

€ 1 999 524,00

Aportación de la UE

€ 1 999 524,00

Coordinado por

TECHNISCHE UNIVERSITEIT DELFT
Netherlands

CORDIS proporciona enlaces a los documentos públicos y las publicaciones de los proyectos de los programas marco HORIZONTE.

Los enlaces a los documentos y las publicaciones de los proyectos del Séptimo Programa Marco, así como los enlaces a algunos tipos de resultados específicos, como conjuntos de datos y «software», se obtienen dinámicamente de OpenAIRE .

Publicaciones

Peer reviewed articles (36)

Polymer Modification of Surface Electronic Properties of Electrocatalysts

Autores: A. Venugopal, L. Egberts, J. Meeprasert, E.A. Pidko, B. Dam, T. Burdyny, V. Sinha, W. Smith
Publicado en: ACS Energy Letters, Edición 7, 2022, Página(s) 1586-1593, ISSN 2380-8195
Editor: American Chemical Society
DOI: 10.1021/acsenergylett.2c00199

Gold and silver catalyzed reductive amination of aromatic carboxylic acids to benzylic amines

Autores: R. Coeck, J. Meeprasert, G. Li, T. Altantzis, S. Bals, E.A. Pidko, D. De Vos
Publicado en: ACS Catalysis, Edición 11/13, 2021, Página(s) 7672-7684, ISSN 2155-5435
Editor: American Chemical Society
DOI: 10.1021/acscatal.1c01693

Solvent-Assisted Ketone Reduction by a Homogeneous Mn Catalyst

Autores: A.M. Krieger, V. Sinha, G. Li, E.A. Pidko
Publicado en: Organometallics, 2022, ISSN 0276-7333
Editor: American Chemical Society
DOI: 10.1021/acs.organomet.2c00077

Active Sites in a Heterogeneous Organometallic Catalyst for the Polymerization of Ethylene

Autores: D.B. Culver, R.W. Dorn, A. Venkatesh, J. Meeprasert, A.J. Rossini, E.A. Pidko, A.S. Lipton, G.R. Lief, M.P. Conley
Publicado en: ACS Central Science, Edición 7/7, 2021, Página(s) 1225-1231, ISSN 2374-7943
Editor: American Chemical Society
DOI: 10.1021/acscentsci.1c00466

Basic Promotors Impact Thermodynamics and Catalyst Speciation in Homogeneous Carbonyl Hydrogenation

Autores: W. Yang, T.Y. Kalavalapalli, A.M. Krieger, T.A. Khvorost, I.Yu. Chernyshov, M. Weber, E.A. Uslamin, E.A. Pidko, G.A. Filonenko
Publicado en: Journal of the American Chemical Society, Edición 144, 2022, Página(s) 8129-8137, ISSN 0002-7863
Editor: American Chemical Society
DOI: 10.1021/jacs.2c00548

The Impact of Computational Uncertainties on the Enantioselectivity Predictions

Autores: A. M. Krieger, E. A. Pidko
Publicado en: ChemCatChem, Edición 13/15, 2021, Página(s) 3517-3524, ISSN 1867-3880
Editor: Wiley - VCH Verlag GmbH & CO. KGaA
DOI: 10.1002/cctc.202100341

High Stability of Methanol to Aromatic Conversion over Bimetallic Ca,Ga-Modified ZSM-5

Autores: Chuncheng Liu; Evgeny A. Uslamin; Elena Khramenkova; Enrico Sireci; Lucas T. L. J. Ouwehand; Swapna Ganapathy; Freek Kapteijn; Evgeny A. Pidko
Publicado en: ACS Catalysis, Edición 12/5, 2022, Página(s) 3189-3200, ISSN 2155-5435
Editor: American Chemical Society
DOI: 10.1021/acscatal.1c05481

CO2 hydrogenation to methanol over Cd4/TiO2 catalyst

Autores: G. Li, J. Meeprasert, J. Wang, C. Li, E.A. Pidko
Publicado en: ChemCatChem, Edición 14/5, 2022, Página(s) e202101646, ISSN 1867-3880
Editor: Wiley - VCH Verlag GmbH & CO. KGaA
DOI: 10.1002/cctc.202101646

Utilizing Design of Experiments Approach to Assess Kinetic Parameters for a Mn Homogeneous Hydrogenation Catalyst

Autores: R. van Schendel, W. Yang, E. A. Uslamin, E. A. Pidko
Publicado en: ChemCatChem, Edición 13/23, 2021, Página(s) 4886-4896, ISSN 1867-3880
Editor: Wiley - VCH Verlag GmbH & CO. KGaA
DOI: 10.1002/cctc.202101140

Direct Diels-Alder reactions of furfural derivatives with maleimides

Autores: Cioc, Răzvan C.; Lutz, Martin; Pidko, Evgeny A.; Crockatt, Marc; Van Der Waal, Jan C.; Bruijnincx, Pieter C. A.; Crystal and Structural Chemistry; Organic Chemistry and Catalysis; Sub Organic Chemistry and Catalysis; Sub Crystal and Structural Chemistry
Publicado en: Green Chemistry, Edición 23/1, 2021, Página(s) 367-373, ISSN 1463-9262
Editor: Royal Society of Chemistry
DOI: 10.1039/d0gc03558k

Accurate and rapid prediction of pKaof transition metal complexes

Autores: V. Sinha, J.J. Laan, E.A. Pidko
Publicado en: Physical chemistry chemical physics (PCCP), Edición 23/4, 2021, Página(s) 2557-2567, ISSN 1463-9076
Editor: Royal Society of Chemistry
DOI: 10.1039/d0cp05281g

Automated high-resolution sampling and multi-mode operando spectroscopy of (bio-)chemical reactions for kinetic analysis, reaction characterization, and quality control

Autores: R. van Putten, E.A. Uslamin, E.A. Pidko
Publicado en: Invention Disclosure, Edición 1, 2021, Página(s) 100002, ISSN 2772-4441
Editor: Elsevier
DOI: 10.1016/j.inv.2021.100002

Unraveling the Nature of Extraframework Catalytic Ensembles in Zeolites

Autores: E.V. Khramenkova, M.G. Medevedev, G. Li, E.A. Pidko
Publicado en: The Journal of Physical Chemistry Letters, Edición 12/44, 2021, Página(s) 10906-10913, ISSN 1948-7185
Editor: American Chemical Society
DOI: 10.1021/acs.jpclett.1c03288

Mechanistic investigation of benzene esterification by K2CO3/TiO2

Autores: J. Meeprasert, G. Li, E.A. Pidko
Publicado en: Chemical Communications, Edición 57/64, 2021, Página(s) 7890-7893, ISSN 1359-7345
Editor: Royal Society of Chemistry
DOI: 10.1039/d1cc02513a

Catalytic (de)hydrogenation promoted by non-precious metals – Co, Fe and Mn: recent advances in an emerging field

Autores: Georgy A. Filonenko, Robbert van Putten, Emiel J. M. Hensen, Evgeny A. Pidko
Publicado en: Chemical Society Reviews, Edición 47/4, 2018, Página(s) 1459-1483, ISSN 0306-0012
Editor: Royal Society of Chemistry
DOI: 10.1039/C7CS00334J

Engineering of Transition Metal Catalysts Confined in Zeolites

Autores: Nikolay Kosinov, Chong Liu, Emiel J. M. Hensen, Evgeny A. Pidko
Publicado en: Chemistry of Materials, Edición 30/10, 2018, Página(s) 3177-3198, ISSN 0897-4756
Editor: American Chemical Society
DOI: 10.1021/acs.chemmater.8b01311

Degradation paths of manganese-based MOF materials in a model oxidative environment: a computational study

Autores: Elena V. Khramenkova, Mikhail V. Polynski, Alexander V. Vinogradov, Evgeny A. Pidko
Publicado en: Physical Chemistry Chemical Physics, Edición 20, 2018, Página(s) 20785-20795, ISSN 1463-9076
Editor: Royal Society of Chemistry
DOI: 10.1039/C8CP00397A

Computational insights into the catalytic role of the base promoters in ester hydrogenation with homogeneous non-pincer-based Mn-P,N catalyst

Autores: Chong Liu, Robbert van Putten, Pavel O. Kulyaev, Georgy A. Filonenko, Evgeny A. Pidko
Publicado en: Journal of Catalysis, Edición 363, 2018, Página(s) 136-143, ISSN 0021-9517
Editor: Academic Press
DOI: 10.1016/j.jcat.2018.04.018

Towards operando computational modeling in heterogeneous catalysis

Autores: Lukáš Grajciar, Christopher J. Heard, Anton A. Bondarenko, Mikhail V. Polynski, Jittima Meeprasert, Evgeny A. Pidko, Petr Nachtigall
Publicado en: Chemical Society Reviews, Edición volume 47, issue 22, 2018, Página(s) 8307-8348, ISSN 0306-0012
Editor: Royal Society of Chemistry
DOI: 10.1039/c8cs00398j

Tracking Local Mechanical Impact in Heterogeneous Polymers with Direct Optical Imaging

Autores: 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
Publicado en: Angewandte Chemie International Edition, Edición 57/50, 2018, Página(s) 16385-16390, ISSN 1433-7851
Editor: John Wiley & Sons Ltd.
DOI: 10.1002/anie.201809108

Computational Approach to Molecular Catalysis by 3d Transition Metals: Challenges and Opportunities

Autores: Konstantinos D. Vogiatzis, Mikhail V. Polynski, Justin K. Kirkland, Jacob Townsend, Ali Hashemi, Chong Liu, Evgeny A. Pidko
Publicado en: Chemical Reviews, Edición 119/4, 2018, Página(s) 2453-2523, ISSN 0009-2665
Editor: American Chemical Society
DOI: 10.1021/acs.chemrev.8b00361

Fuelling the hydrogen economy: Scale-up of an integrated formic acid-to-power system

Autores: Robbert van Putten, Tim Wissink, Tijn Swinkels, Evgeny A. Pidko
Publicado en: International Journal of Hydrogen Energy, Edición 53, 2019, Página(s) 28533, ISSN 0360-3199
Editor: Pergamon Press Ltd.
DOI: 10.1016/j.ijhydene.2019.01.153

Efficient and Practical Transfer Hydrogenation of Ketones Catalyzed by a Simple Bidentate Mn−NHC Complex

Autores: Robbert van Putten, Joeri Benschop, Vincent J. de Munck, Manuela Weber, Christian Müller, Georgy A. Filonenko, Evgeny A. Pidko
Publicado en: ChemCatChem, 2019, ISSN 1867-3880
Editor: Wiley - VCH Verlag GmbH & CO. KGaA
DOI: 10.1002/cctc.201900882

Multicolor Organometallic Mechanophores for Polymer Imaging Driven by Exciplex Level Interactions

Autores: Georgy A. Filonenko, Dapeng Sun, Manuela Weber, Christian Müller, Evgeny A. Pidko
Publicado en: Journal of the American Chemical Society, Edición 141/24, 2019, Página(s) 9687-9692, ISSN 0002-7863
Editor: American Chemical Society
DOI: 10.1021/jacs.9b04121

Mechanistic Complexity of Asymmetric Transfer Hydrogenation with Simple Mn–Diamine Catalysts

Autores: Robbert van Putten, Georgy A. Filonenko, Angela Gonzalez de Castro, Chong Liu, Manuela Weber, Christian Müller, Laurent Lefort, Evgeny Pidko
Publicado en: Organometallics, Edición 38/16, 2019, Página(s) 3187-3196, ISSN 0276-7333
Editor: American Chemical Society
DOI: 10.1021/acs.organomet.9b00457

Operando Modeling of Multicomponent Reactive Solutions in Homogeneous Catalysis: from Non‐standard Free Energies to Reaction Network Control

Autores: Pavel O. Kuliaev, Evgeny A. Pidko
Publicado en: ChemCatChem, 2019, ISSN 1867-3880
Editor: Wiley - VCH Verlag GmbH & CO. KGaA
DOI: 10.1002/cctc.201901911

Manganese-Mediated C–C Bond Formation: Alkoxycarbonylation of Organoboranes

Autores: Van Putten, Robbert; Filonenko, Georgy A.; Krieger, Annika M.; Lutz, Martin; Pidko, Evgeny A.; Sub Crystal and Structural Chemistry; Crystal and Structural Chemistry
Publicado en: Organometallics, Edición 40/6, 2021, Página(s) 674-681, ISSN 0276-7333
Editor: American Chemical Society
DOI: 10.1021/acs.organomet.0c00781

Automation and Microfluidics for the Efficient, Fast, and Focused Reaction Development of Asymmetric Hydrogenation Catalysis

Autores: R. van Putten, N.S. Eyke, L.M. Baumgartner, V.L. Schultz, G.A. Filonenko, K.F. Jensen, E.A. Pidko
Publicado en: ChemSusChem, 2022, Página(s) e202200333, ISSN 1864-5631
Editor: Wiley - V C H Verlag GmbbH & Co.
DOI: 10.1002/cssc.202200333

Highly dispersed Cd cluster supported on TiO2 as an efficient catalyst for CO2 hydrogenation to methanol

Autores: J. Wang, J. Meeprasert, Z. Han, H. Wang, Z. Feng, C. Tang, F. Sha, S. Tang, G. Li, E.A. Pidko, C. Li
Publicado en: Chinese Journal of Catalysis, Edición 43/3, 2022, Página(s) 761-770, ISSN 1872-2067
Editor: Elsevier
DOI: 10.1016/s1872-2067(21)63907-4

Robust and efficient hydrogenation of carbonyl compounds catalysed by mixed donor Mn(I) pincer complexes

Autores: W. Yang, I. Yu. Chernyshov, R.K.A. van Schendel, M. Weber, C. Müller, G.A. Filonenko, E.A. Pidko
Publicado en: Nature Communications, Edición 12/1, 2021, Página(s) 12, ISSN 2041-1723
Editor: Nature Publishing Group
DOI: 10.1038/s41467-020-20168-2

ChemSpaX: Exploration of chemical space by automated functionalization of molecular scaffold

Autores: A.V. Kalikadien, E.A. Pidko, V. Sinha
Publicado en: Digital Discovery, Edición 1, 2022, Página(s) 8-25, ISSN 2635-098X
Editor: Royal Chemical Society
DOI: 10.1039/d1dd00017a

Metal-ligand cooperative activation of HX (X=H, Br, OR) bond on Mn based pincer complexes

Autores: A. M. Krieger, V. Sinha, A. V. Kalikadien, E. A. Pidko
Publicado en: Zeitschrift fuer Anorganische und Allgemeine Chemie, Edición 647 (14), 2021, Página(s) 1486-1494, ISSN 0044-2313
Editor: Wiley - V C H Verlag GmbbH & Co.
DOI: 10.1002/zaac.202100078

Composition- and Condition-Dependent Kinetics of Homogeneous Ester Hydrogenation by a Mn-Based Catalyst

Autores: A. Krieger, P. Kulyaev, F. Armstrong Hall, D. Sun, E.A. Pidko
Publicado en: The Journal of Physical Chemistry C, Edición 124/49, 2020, Página(s) 26990-26998, ISSN 1932-7447
Editor: American Chemical Society
DOI: 10.1021/acs.jpcc.0c09953

Solvent-mediated outer-sphere CO2 electro-reduction mechanism over the Ag111 surface

Autores: Vivek Sinha; Elena Khramenkova; Evgeny A. Pidko
Publicado en: Chemical Science, Edición 13/13, 2022, Página(s) 3803-3808, ISSN 2041-6520
Editor: Royal Society of Chemistry
DOI: 10.1039/d1sc07119j

Importance of Methane Chemical Potential for Its Conversion to Methanol on Cu‐Exchanged Mordenite

Autores: Jian Zheng, Insu Lee, Elena Khramenkova, Meng Wang, Bo Peng, Oliver Y. Gutiérrez, John L. Fulton, Donald M. Camaioni, Rachit Khare, Andreas Jentys, Gary L. Haller, Evgeny A. Pidko, Maricruz Sanchez‐Sanchez, Johannes A. Lercher
Publicado en: Chemistry – A European Journal, Edición 26/34, 2020, Página(s) 7563-7567, ISSN 0947-6539
Editor: John Wiley & Sons Ltd.
DOI: 10.1002/chem.202000772

Bulk and surface transformations of Ga2O3 nanoparticle catalysts for propane dehydrogenation induced by a H2 treatment

Autores: P. Castro-Fernández, D. Mance, C. Liu, I.B. Moroz, P.M. Abdala, E.A.Pidko,* C. Copéret, A. Fedorov, C.R. Müller
Publicado en: Journal of Catalysis, Edición 408, 2022, Página(s) 155-164, ISSN 0021-9517
Editor: Academic Press
DOI: 10.1016/j.jcat.2022.02.025

Thesis and dissertations (2)

Catalysis, chemistry, and automation: Addressing complexity to explore practical limits of homogeneous Mn catalysis

Autores: R. van Putten
Publicado en: 2021, ISBN 978-94-6384-246-4
Editor: Ridderprint
DOI: 10.4233/uuid:e94a4c47-b3f7-45a7-a38c-9c319c38a51f

Homogeneous reduction by bifunctional manganese catalysis

Autores: A.M. Krieger
Publicado en: 2022, ISBN 978-94-6419-442-5
Editor: Gildeprint Drikkerijen
DOI: 10.4233/uuid:3377329a-8c7f-4b67-84a0-4a64fe56c0a8

Non-peer reviewed articles (2)

Switching Between Hydrogenation and Olefin Transposition Catalysis via NH Cooperativity in Mn(I) pincer complexes

Autores: W. Yang, I.Yu. Chernyshov, M. Weber, E.A. Pidko, G.A. Filonenko
Publicado en: ChemRxiv, 2022, ISSN 2573-2293
Editor: Cambridge Open Engage
DOI: 10.26434/chemrxiv-2022-b2rln

ReNeGate: Reaction Network Graph Theoretical tool for automated mechanistic studies in computational homogeneous catalysis

Autores: A. Hashemi, S. Bougueroua, M.P. Gaigeot, E.A. Pidko
Publicado en: ChemRxiv, 2022, ISSN 2573-2293
Editor: Cambridge Open Engage
DOI: 10.26434/chemrxiv-2022-x468n