Computational approaches to dissociative chemisorption on metals: towards chemical accuracy-Reference-Cited by-同舟云学术

Computational approaches to dissociative chemisorption on metals: towards chemical accuracy

Published:2021 Issue:15 Volume:23 Page:8962-9048
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Kroes Geert-Jan¹^ORCID

Affiliation:

1. Leiden Institute of Chemistry, Gorlaeus Laboratories, Leiden University, P.O. Box 9502, 2300 RA Leiden, The Netherlands

Abstract

The theoretical description of dissociative chemisorption of isolated molecules on metal surfaces is discussed. Emphasis is put on methods that deliver chemical accuracy for the dissociative chemisorption probability S0, so that Δ ≤ 1 kcal mol−1.

Funder

H2020 European Research Council

Nederlandse Organisatie voor Wetenschappelijk Onderzoek

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2021/CP/D1CP00044F

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