DFT and microkinetic study of acetylene transformation on Pd(111), M(111) and PdM(111) surfaces (M = Cu, Ag, Au)-Reference-Cited by-同舟云学术

DFT and microkinetic study of acetylene transformation on Pd(111), M(111) and PdM(111) surfaces (M = Cu, Ag, Au)

Published:2022 Issue:5 Volume:24 Page:3182-3190
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Huang Yugai¹²^ORCID,Lu Hui-Li¹,Chen Zhao-Xu¹^ORCID

Affiliation:

1. Institute of Theoretical and Computational Chemistry, Key Laboratory of Mesoscopic Chemistry of MOE, School of Chemistry and Chemical Engineering, Nanjing University, Nanjing 210023, China

2. School of Life Sciences, Chemistry & Chemical Engineering, Jiangsu Second Normal University, Nanjing, China

Abstract

Microkinetic simulations based on DFT calculated and TSS estimated barriers were performed on the transformation of CHCH on (111) facets of Pd, M and PdM (M = Cu, Ag, Au). Activity of these substrates and production of C2H4 and C2H6 were discussed.

Funder

National Natural Science Foundation of China

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2022/CP/D1CP05353A

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3. First-principles-based kinetic Monte Carlo simulation of the selective hydrogenation of acetylene over Pd(111)

4. On the Reaction Pathway for the Hydrogenation of Acetylene and Vinylidene on Pd(111)

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