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

Informazioni relative al progetto

DeLiCAT

ID dell’accordo di sovvenzione: 725686

DOI

10.3030/725686

Progetto chiuso

Data della firma CE 17 Gennaio 2017

Data di avvio 1 Maggio 2017

Data di completamento 30 Aprile 2022

Finanziato da

• EXCELLENT SCIENCE - European Research Council (ERC)

Costo totale

€ 1 999 524,00

Contributo UE

€ 1 999 524,00

Coordinato da

TECHNISCHE UNIVERSITEIT DELFT
Netherlands

CORDIS fornisce collegamenti ai risultati finali pubblici e alle pubblicazioni dei progetti ORIZZONTE.

I link ai risultati e alle pubblicazioni dei progetti del 7° PQ, così come i link ad alcuni tipi di risultati specifici come dataset e software, sono recuperati dinamicamente da .OpenAIRE .

Pubblicazioni

Peer reviewed articles (36)

Polymer Modification of Surface Electronic Properties of Electrocatalysts

Autori: A. Venugopal, L. Egberts, J. Meeprasert, E.A. Pidko, B. Dam, T. Burdyny, V. Sinha, W. Smith
Pubblicato in: ACS Energy Letters, Numero 7, 2022, Pagina/e 1586-1593, ISSN 2380-8195
Editore: American Chemical Society
DOI: 10.1021/acsenergylett.2c00199

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

Autori: R. Coeck, J. Meeprasert, G. Li, T. Altantzis, S. Bals, E.A. Pidko, D. De Vos
Pubblicato in: ACS Catalysis, Numero 11/13, 2021, Pagina/e 7672-7684, ISSN 2155-5435
Editore: American Chemical Society
DOI: 10.1021/acscatal.1c01693

Solvent-Assisted Ketone Reduction by a Homogeneous Mn Catalyst

Autori: A.M. Krieger, V. Sinha, G. Li, E.A. Pidko
Pubblicato in: Organometallics, 2022, ISSN 0276-7333
Editore: American Chemical Society
DOI: 10.1021/acs.organomet.2c00077

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

Autori: 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
Pubblicato in: ACS Central Science, Numero 7/7, 2021, Pagina/e 1225-1231, ISSN 2374-7943
Editore: American Chemical Society
DOI: 10.1021/acscentsci.1c00466

Basic Promotors Impact Thermodynamics and Catalyst Speciation in Homogeneous Carbonyl Hydrogenation

Autori: 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
Pubblicato in: Journal of the American Chemical Society, Numero 144, 2022, Pagina/e 8129-8137, ISSN 0002-7863
Editore: American Chemical Society
DOI: 10.1021/jacs.2c00548

The Impact of Computational Uncertainties on the Enantioselectivity Predictions

Autori: A. M. Krieger, E. A. Pidko
Pubblicato in: ChemCatChem, Numero 13/15, 2021, Pagina/e 3517-3524, ISSN 1867-3880
Editore: 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

Autori: Chuncheng Liu; Evgeny A. Uslamin; Elena Khramenkova; Enrico Sireci; Lucas T. L. J. Ouwehand; Swapna Ganapathy; Freek Kapteijn; Evgeny A. Pidko
Pubblicato in: ACS Catalysis, Numero 12/5, 2022, Pagina/e 3189-3200, ISSN 2155-5435
Editore: American Chemical Society
DOI: 10.1021/acscatal.1c05481

CO2 hydrogenation to methanol over Cd4/TiO2 catalyst

Autori: G. Li, J. Meeprasert, J. Wang, C. Li, E.A. Pidko
Pubblicato in: ChemCatChem, Numero 14/5, 2022, Pagina/e e202101646, ISSN 1867-3880
Editore: 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

Autori: R. van Schendel, W. Yang, E. A. Uslamin, E. A. Pidko
Pubblicato in: ChemCatChem, Numero 13/23, 2021, Pagina/e 4886-4896, ISSN 1867-3880
Editore: Wiley - VCH Verlag GmbH & CO. KGaA
DOI: 10.1002/cctc.202101140

Direct Diels-Alder reactions of furfural derivatives with maleimides

Autori: 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
Pubblicato in: Green Chemistry, Numero 23/1, 2021, Pagina/e 367-373, ISSN 1463-9262
Editore: Royal Society of Chemistry
DOI: 10.1039/d0gc03558k

Accurate and rapid prediction of pKaof transition metal complexes

Autori: V. Sinha, J.J. Laan, E.A. Pidko
Pubblicato in: Physical chemistry chemical physics (PCCP), Numero 23/4, 2021, Pagina/e 2557-2567, ISSN 1463-9076
Editore: 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

Autori: R. van Putten, E.A. Uslamin, E.A. Pidko
Pubblicato in: Invention Disclosure, Numero 1, 2021, Pagina/e 100002, ISSN 2772-4441
Editore: Elsevier
DOI: 10.1016/j.inv.2021.100002

Unraveling the Nature of Extraframework Catalytic Ensembles in Zeolites

Autori: E.V. Khramenkova, M.G. Medevedev, G. Li, E.A. Pidko
Pubblicato in: The Journal of Physical Chemistry Letters, Numero 12/44, 2021, Pagina/e 10906-10913, ISSN 1948-7185
Editore: American Chemical Society
DOI: 10.1021/acs.jpclett.1c03288

Mechanistic investigation of benzene esterification by K2CO3/TiO2

Autori: J. Meeprasert, G. Li, E.A. Pidko
Pubblicato in: Chemical Communications, Numero 57/64, 2021, Pagina/e 7890-7893, ISSN 1359-7345
Editore: 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

Autori: Georgy A. Filonenko, Robbert van Putten, Emiel J. M. Hensen, Evgeny A. Pidko
Pubblicato in: Chemical Society Reviews, Numero 47/4, 2018, Pagina/e 1459-1483, ISSN 0306-0012
Editore: Royal Society of Chemistry
DOI: 10.1039/C7CS00334J

Engineering of Transition Metal Catalysts Confined in Zeolites

Autori: Nikolay Kosinov, Chong Liu, Emiel J. M. Hensen, Evgeny A. Pidko
Pubblicato in: Chemistry of Materials, Numero 30/10, 2018, Pagina/e 3177-3198, ISSN 0897-4756
Editore: American Chemical Society
DOI: 10.1021/acs.chemmater.8b01311

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

Autori: Elena V. Khramenkova, Mikhail V. Polynski, Alexander V. Vinogradov, Evgeny A. Pidko
Pubblicato in: Physical Chemistry Chemical Physics, Numero 20, 2018, Pagina/e 20785-20795, ISSN 1463-9076
Editore: 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

Autori: Chong Liu, Robbert van Putten, Pavel O. Kulyaev, Georgy A. Filonenko, Evgeny A. Pidko
Pubblicato in: Journal of Catalysis, Numero 363, 2018, Pagina/e 136-143, ISSN 0021-9517
Editore: Academic Press
DOI: 10.1016/j.jcat.2018.04.018

Towards operando computational modeling in heterogeneous catalysis

Autori: Lukáš Grajciar, Christopher J. Heard, Anton A. Bondarenko, Mikhail V. Polynski, Jittima Meeprasert, Evgeny A. Pidko, Petr Nachtigall
Pubblicato in: Chemical Society Reviews, Numero volume 47, issue 22, 2018, Pagina/e 8307-8348, ISSN 0306-0012
Editore: Royal Society of Chemistry
DOI: 10.1039/c8cs00398j

Tracking Local Mechanical Impact in Heterogeneous Polymers with Direct Optical Imaging

Autori: 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
Pubblicato in: Angewandte Chemie International Edition, Numero 57/50, 2018, Pagina/e 16385-16390, ISSN 1433-7851
Editore: John Wiley & Sons Ltd.
DOI: 10.1002/anie.201809108

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

Autori: Konstantinos D. Vogiatzis, Mikhail V. Polynski, Justin K. Kirkland, Jacob Townsend, Ali Hashemi, Chong Liu, Evgeny A. Pidko
Pubblicato in: Chemical Reviews, Numero 119/4, 2018, Pagina/e 2453-2523, ISSN 0009-2665
Editore: American Chemical Society
DOI: 10.1021/acs.chemrev.8b00361

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

Autori: Robbert van Putten, Tim Wissink, Tijn Swinkels, Evgeny A. Pidko
Pubblicato in: International Journal of Hydrogen Energy, Numero 53, 2019, Pagina/e 28533, ISSN 0360-3199
Editore: 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

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

Multicolor Organometallic Mechanophores for Polymer Imaging Driven by Exciplex Level Interactions

Autori: Georgy A. Filonenko, Dapeng Sun, Manuela Weber, Christian Müller, Evgeny A. Pidko
Pubblicato in: Journal of the American Chemical Society, Numero 141/24, 2019, Pagina/e 9687-9692, ISSN 0002-7863
Editore: American Chemical Society
DOI: 10.1021/jacs.9b04121

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

Autori: Robbert van Putten, Georgy A. Filonenko, Angela Gonzalez de Castro, Chong Liu, Manuela Weber, Christian Müller, Laurent Lefort, Evgeny Pidko
Pubblicato in: Organometallics, Numero 38/16, 2019, Pagina/e 3187-3196, ISSN 0276-7333
Editore: 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

Autori: Pavel O. Kuliaev, Evgeny A. Pidko
Pubblicato in: ChemCatChem, 2019, ISSN 1867-3880
Editore: Wiley - VCH Verlag GmbH & CO. KGaA
DOI: 10.1002/cctc.201901911

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

Autori: Van Putten, Robbert; Filonenko, Georgy A.; Krieger, Annika M.; Lutz, Martin; Pidko, Evgeny A.; Sub Crystal and Structural Chemistry; Crystal and Structural Chemistry
Pubblicato in: Organometallics, Numero 40/6, 2021, Pagina/e 674-681, ISSN 0276-7333
Editore: American Chemical Society
DOI: 10.1021/acs.organomet.0c00781

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

Autori: R. van Putten, N.S. Eyke, L.M. Baumgartner, V.L. Schultz, G.A. Filonenko, K.F. Jensen, E.A. Pidko
Pubblicato in: ChemSusChem, 2022, Pagina/e e202200333, ISSN 1864-5631
Editore: 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

Autori: J. Wang, J. Meeprasert, Z. Han, H. Wang, Z. Feng, C. Tang, F. Sha, S. Tang, G. Li, E.A. Pidko, C. Li
Pubblicato in: Chinese Journal of Catalysis, Numero 43/3, 2022, Pagina/e 761-770, ISSN 1872-2067
Editore: Elsevier
DOI: 10.1016/s1872-2067(21)63907-4

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

Autori: W. Yang, I. Yu. Chernyshov, R.K.A. van Schendel, M. Weber, C. Müller, G.A. Filonenko, E.A. Pidko
Pubblicato in: Nature Communications, Numero 12/1, 2021, Pagina/e 12, ISSN 2041-1723
Editore: Nature Publishing Group
DOI: 10.1038/s41467-020-20168-2

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

Autori: A.V. Kalikadien, E.A. Pidko, V. Sinha
Pubblicato in: Digital Discovery, Numero 1, 2022, Pagina/e 8-25, ISSN 2635-098X
Editore: Royal Chemical Society
DOI: 10.1039/d1dd00017a

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

Autori: A. M. Krieger, V. Sinha, A. V. Kalikadien, E. A. Pidko
Pubblicato in: Zeitschrift fuer Anorganische und Allgemeine Chemie, Numero 647 (14), 2021, Pagina/e 1486-1494, ISSN 0044-2313
Editore: 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

Autori: A. Krieger, P. Kulyaev, F. Armstrong Hall, D. Sun, E.A. Pidko
Pubblicato in: The Journal of Physical Chemistry C, Numero 124/49, 2020, Pagina/e 26990-26998, ISSN 1932-7447
Editore: American Chemical Society
DOI: 10.1021/acs.jpcc.0c09953

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

Autori: Vivek Sinha; Elena Khramenkova; Evgeny A. Pidko
Pubblicato in: Chemical Science, Numero 13/13, 2022, Pagina/e 3803-3808, ISSN 2041-6520
Editore: Royal Society of Chemistry
DOI: 10.1039/d1sc07119j

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

Autori: 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
Pubblicato in: Chemistry – A European Journal, Numero 26/34, 2020, Pagina/e 7563-7567, ISSN 0947-6539
Editore: 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

Autori: P. Castro-Fernández, D. Mance, C. Liu, I.B. Moroz, P.M. Abdala, E.A.Pidko,* C. Copéret, A. Fedorov, C.R. Müller
Pubblicato in: Journal of Catalysis, Numero 408, 2022, Pagina/e 155-164, ISSN 0021-9517
Editore: 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

Autori: R. van Putten
Pubblicato in: 2021, ISBN 978-94-6384-246-4
Editore: Ridderprint
DOI: 10.4233/uuid:e94a4c47-b3f7-45a7-a38c-9c319c38a51f

Homogeneous reduction by bifunctional manganese catalysis

Autori: A.M. Krieger
Pubblicato in: 2022, ISBN 978-94-6419-442-5
Editore: 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

Autori: W. Yang, I.Yu. Chernyshov, M. Weber, E.A. Pidko, G.A. Filonenko
Pubblicato in: ChemRxiv, 2022, ISSN 2573-2293
Editore: Cambridge Open Engage
DOI: 10.26434/chemrxiv-2022-b2rln

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

Autori: A. Hashemi, S. Bougueroua, M.P. Gaigeot, E.A. Pidko
Pubblicato in: ChemRxiv, 2022, ISSN 2573-2293
Editore: Cambridge Open Engage
DOI: 10.26434/chemrxiv-2022-x468n