A DFT and KMC based study on the mechanism of the water gas shift reaction on the Pd(100) surface-Reference-Cited by-同舟云学术

A DFT and KMC based study on the mechanism of the water gas shift reaction on the Pd(100) surface

Published:2020 Issue:6 Volume:22 Page:3620-3632
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Chutia Arunabhiram¹²³⁴⁵^ORCID,Thetford Adam⁶⁷⁸⁹⁵^ORCID,Stamatakis Michail¹⁰¹¹¹²⁵^ORCID,Catlow C. Richard A.⁶⁷⁸⁹⁵^ORCID

Affiliation:

1. School of Chemistry

2. Brayford Pool

3. University of Lincoln

4. Lincoln

5. UK

6. UK Catalysis Hub

7. RCaH

8. Rutherford Appleton Laboratory

9. Didcot

10. Department of Chemical Engineering

11. University College London

12. London

Abstract

We present a combined density functional theory (DFT) and Kinetic Monte Carlo (KMC) study of the water gas shift (WGS) reaction on the Pd(100) surface.

Funder

Engineering and Physical Sciences Research Council

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2020/CP/C9CP05476F

Reference68 articles.

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3. On the Mechanism of Low-Temperature Water Gas Shift Reaction on Copper

4. Density Functional Theory Comparison of Water Dissociation Steps on Cu, Au, Ni, Pd, and Pt

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