Effect of point defects on acetylene hydrogenation reaction over Ni(111) surface: a density functional theory study-Reference-Cited by-同舟云学术

Effect of point defects on acetylene hydrogenation reaction over Ni(111) surface: a density functional theory study

Published:2021 Issue:48 Volume:23 Page:27340-27347
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Yin Pan¹,Jie Yao¹,Zhao Xiao-Jie¹,Feng Yu-Liang¹,Sun Tao¹,Rao De-Ming¹,Pu Min¹^ORCID,Yan Hong¹^ORCID

Affiliation:

1. State Key Laboratory of Chemical Resource Engineering, College of Chemistry, Beijing University of Chemical Technology, Beijing 100029, China

Abstract

Density functional theory (DFT) calculations are carried out to investigate the effect of point defects on acetylene hydrogenation reaction over Ni(111) surface with three different defect concentrations (DC = 0.0500, 0.0625, and 0.0833), compared with the perfect Ni(111) surface.

Funder

National Natural Science Foundation of China

Fundamental Research Funds for the Central Universities

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/D1CP03599A

Reference58 articles.

1. Selective electrocatalytic semihydrogenation of acetylene impurities for the production of polymer-grade ethylene

2. Quantitative Studies of the Key Aspects in Selective Acetylene Hydrogenation on Pd(111) by Microkinetic Modeling with Coverage Effects and Molecular Dynamics

3. Selective Acetylene Hydrogenation over Single-Atom Alloy Nanoparticles by Kinetic Monte Carlo

4. Theoretical study on the reaction mechanism and selectivity of acetylene semi-hydrogenation on Ni–Sn intermetallic catalysts

5. Selective hydrogenation of acetylene to ethylene on anatase TiO2 through first-principles studies

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