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The challenge of catalyst prediction

Published:2018 Issue: Volume:208 Page:35-52
ISSN:1359-6640
Container-title:Faraday Discussions
language:en
Short-container-title:Faraday Discuss.

Author:

van Santen Rutger A.¹²³⁴⁵^ORCID,Sengar Aditya⁶⁷²³⁴,Steur Erik⁸⁹⁴

Affiliation:

1. Institute for Complex Molecular Systems

2. Eindhoven University of Technology

3. 5612AZ Eindhoven

4. The Netherlands

5. Laboratory of Inorganic Materials Chemistry

6. Multi-Phase Flows Group

7. Department of Chemistry and Chemical Engineering

8. Delft Center for Systems and Control

9. Delft Technical University

Abstract

New insights and successful use of computational catalysis is highlighted.

Funder

NWO

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry

Link

http://pubs.rsc.org/en/content/articlepdf/2018/FD/C7FD00208D

Reference61 articles.

1. Theoretical study on a reaction pathway of Ziegler–Natta‐type catalysis

2. Electronic factors in catalysis: the volcano curve and the effect of promotion in catalytic ammonia synthesis

3. De novo design of structure-directing agents for the synthesis of microporous solids

4. Development of the ReaxFF reactive force field for mechanistic studies of catalytic selective oxidation processes on BiMoO x

5. Development and Application of a ReaxFF Reactive Force Field for Oxidative Dehydrogenation on Vanadium Oxide Catalysts

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4. Operando Modeling of Multicomponent Reactive Solutions in Homogeneous Catalysis: from Non‐standard Free Energies to Reaction Network Control;ChemCatChem;2019-12-11

5. Hybrid discrete‐continuum solvation methods;WIREs Computational Molecular Science;2019-08-04

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