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Title: Enhancing Electrocatalysis for Hydrogen Production over CoP Catalyst by Strain: A Density Functional Theory Study

Abstract

The facet-dependent strain effects on the hydrogen evolution reaction catalyzed by CoP were studied using density functional theory methods. We show that both atomic and electronic effects need to be taken into consideration to understand the strain effects. For the (111) surface, tensile strain promotes hydrogen evolution at all the levels of hydrogen coverage. For the (101) surface, a moderate tensile strain of ~3% endows this facet with optimum performance.

Authors:
; ;
Publication Date:
Research Org.:
Argonne National Lab. (ANL), Argonne, IL (United States)
Sponsoring Org.:
USDOE Office of Science - Office of Basic Energy Sciences - Chemical Sciences, Geosciences, and Biosciences Division
OSTI Identifier:
1560541
DOE Contract Number:  
AC02-06CH11357
Resource Type:
Journal Article
Journal Name:
Physical Chemistry Chemical Physics. PCCP (Print)
Additional Journal Information:
Journal Volume: 21; Journal Issue: 18; Journal ID: ISSN 1463-9076
Publisher:
Royal Society of Chemistry
Country of Publication:
United States
Language:
English

Citation Formats

Liu, Fanghan, Liu, Cong, and Zhong, Xiaoliang. Enhancing Electrocatalysis for Hydrogen Production over CoP Catalyst by Strain: A Density Functional Theory Study. United States: N. p., 2019. Web. doi:10.1039/c9cp00128j.
Liu, Fanghan, Liu, Cong, & Zhong, Xiaoliang. Enhancing Electrocatalysis for Hydrogen Production over CoP Catalyst by Strain: A Density Functional Theory Study. United States. doi:10.1039/c9cp00128j.
Liu, Fanghan, Liu, Cong, and Zhong, Xiaoliang. Tue . "Enhancing Electrocatalysis for Hydrogen Production over CoP Catalyst by Strain: A Density Functional Theory Study". United States. doi:10.1039/c9cp00128j.
@article{osti_1560541,
title = {Enhancing Electrocatalysis for Hydrogen Production over CoP Catalyst by Strain: A Density Functional Theory Study},
author = {Liu, Fanghan and Liu, Cong and Zhong, Xiaoliang},
abstractNote = {The facet-dependent strain effects on the hydrogen evolution reaction catalyzed by CoP were studied using density functional theory methods. We show that both atomic and electronic effects need to be taken into consideration to understand the strain effects. For the (111) surface, tensile strain promotes hydrogen evolution at all the levels of hydrogen coverage. For the (101) surface, a moderate tensile strain of ~3% endows this facet with optimum performance.},
doi = {10.1039/c9cp00128j},
journal = {Physical Chemistry Chemical Physics. PCCP (Print)},
issn = {1463-9076},
number = 18,
volume = 21,
place = {United States},
year = {2019},
month = {5}
}

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