Toward benchmarking theoretical computations of elementary rate constants on catalytic surfaces: formate decomposition on Au and Cu-Reference-Cited by-同舟云学术

Toward benchmarking theoretical computations of elementary rate constants on catalytic surfaces: formate decomposition on Au and Cu

Published:2022 Issue:3 Volume:13 Page:804-815
ISSN:2041-6520
Container-title:Chemical Science
language:en
Short-container-title:Chem. Sci.

Author:

Muramoto Eri¹^ORCID,Chen Wei²,Jia Xiwen³^ORCID,Friend Cynthia M.¹³^ORCID,Sautet Philippe⁴⁵^ORCID,Madix Robert J.¹^ORCID

Affiliation:

1. John A. Paulson School of Engineering and Applied Sciences, Harvard University, Cambridge, MA 02138, USA

2. Center for Functional Nanomaterials, Brookhaven National Laboratory, Upton, NY 11973, USA

3. Department of Chemistry and Chemical Biology, Harvard University, Cambridge, MA 02138, USA

4. Department of Chemical and Biomolecular Engineering, University of California, Los Angeles, Los Angeles, CA 90095, USA

5. Department of Chemistry and Biochemistry, University of California, Los Angeles, Los Angeles, CA 90095, USA

Abstract

The underlying factors that result in the high pre-exponential factors for formate decomposition on Au and Cu(110) surfaces and the origins of differences between experiment and theory that may arise are reported.

Funder

Basic Energy Sciences

U.S. Department of Energy

Brookhaven National Laboratory

Japan Student Services Organization

Publisher

Royal Society of Chemistry (RSC)

Subject

General Chemistry

Link

http://pubs.rsc.org/en/content/articlepdf/2022/SC/D1SC05127J

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