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Towards operando computational modeling in heterogeneous catalysis

Published:2018 Issue:22 Volume:47 Page:8307-8348
ISSN:0306-0012
Container-title:Chemical Society Reviews
language:en
Short-container-title:Chem. Soc. Rev.

Author:

Grajciar Lukáš¹²³⁴^ORCID,Heard Christopher J.¹²³⁴^ORCID,Bondarenko Anton A.⁵⁶⁷⁸,Polynski Mikhail V.⁵⁶⁷⁸^ORCID,Meeprasert Jittima⁹¹⁰¹¹¹²¹³^ORCID,Pidko Evgeny A.⁵⁶⁷⁸⁹^ORCID,Nachtigall Petr¹²³⁴^ORCID

Affiliation:

1. Department of Physical and Macromolecular Chemistry

2. Faculty of Science

3. Charles University in Prague

4. Czech Republic

5. TheoMAT group

6. ITMO University

7. St. Petersburg

8. Russia

9. Inorganic Systems Engineering group

10. Department of Chemical Engineering

11. Faculty of Applied Sciences

12. Delft University of Technology

13. 2629 HZ Delft

Abstract

An increased synergy between experimental and theoretical investigations in heterogeneous catalysis has become apparent during the last decade.

Funder

H2020 European Research Council

Ministry of Education and Science of the Russian Federation

Ministerstvo Školství, Mládeže a Tělovýchovy

Grantová Agentura České Republiky

Publisher

Royal Society of Chemistry (RSC)

Subject

General Chemistry

Link

http://pubs.rsc.org/en/content/articlepdf/2018/CS/C8CS00398J

Reference416 articles.

1. Developments in operando studies and in situ characterization of heterogeneous catalysts

2. Operando methodology: combination of in situ spectroscopy and simultaneous activity measurements under catalytic reaction conditions

3. A decade+ of operando spectroscopy studies

4. Introduction to Special Issue on Operando and In Situ Studies of Catalysis

5. Studying birth, life and death of catalytic solids with operando spectroscopy

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