Open AccessDFT Study on the Hydrogen Evolution Reaction on CoP(110) Surface
Author(s) -
Chen Cheng,
Xing-Yu Peng,
Pingbo Li,
Ye Peng,
Xueqiang Qi
Publication year - 2020
Publication title -
iop conference series. materials science and engineering
Language(s) - English
Resource type - Journals
eISSN - 1757-899X
pISSN - 1757-8981
DOI - 10.1088/1757-899x/729/1/012065
Subject(s) - gibbs free energy , density functional theory , catalysis , adsorption , hydrogen , thermodynamics , materials science , chemistry , cobalt , computational chemistry , metallurgy , physics , organic chemistry , biochemistry
Hydrogen evolution reaction (HER) through water splitting depends on the development of efficient non-noble catalysts, among which the cobalt phosphide has been considered as one of the promising catalyst. Herein, the Gibbs free energy towards HER on CoP(110) surface was studied with density functional theory (DFT) calculation. It can be found that the crystal parameters calculated with both GGA-PBE and GGA-PW91 functionals consist well with the experimental result. The CoP(110) may possess good HER activity since it has good conductivity and appropriate Gibbs free energy (∆G H ) for hydrogen adsorption.