Hydrogen adsorption trends on various metal-doped Ni2P surfaces for optimal catalyst design

No Thumbnail Available
Journal Title
Journal ISSN
Volume Title
A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä
Date
2019-01-01
Major/Subject
Mcode
Degree programme
Language
en
Pages
8
184-191
Series
Physical Chemistry Chemical Physics, Volume 21, issue 1
Abstract
In this study, we looked at the hydrogen evolution reaction on Mg-, Mo-, Fe-, Co-, V-, and Cu-doped Ni3P2 and Ni3P2 + P terminated Ni2P surfaces. The DFT calculated hydrogen adsorption free energy was employed as a predictor of the materials' catalytic HER activity. Our results indicate that doping can substantially improve the catalytic activity of the Ni3P2 terminated surface. In contrast, the Ni3P2 + P terminated one seems to be catalytically active irrespective of the type of doping, including in the absence of doping. Based on our doping energy and adsorption free energy calculations, the most promising dopants are iron and cobalt, whereas copper is less likely to function well as a doping element.
Description
| openaire: EC/H2020/686053/EU//CritCat
Keywords
SCANNING-TUNNELING-MICROSCOPY, NICKEL PHOSPHIDE, EFFICIENT ELECTROCATALYST, EVOLUTION REACTION, NANOSHEET ARRAY, PSEUDOPOTENTIALS, PHOTOEMISSION, DIFFRACTION, NI2P(001), ELECTRODE
Other note
Citation
Partanen , L , Hakala , M & Laasonen , K 2019 , ' Hydrogen adsorption trends on various metal-doped Ni 2 P surfaces for optimal catalyst design ' , Physical Chemistry Chemical Physics , vol. 21 , no. 1 , pp. 184-191 . https://doi.org/10.1039/c8cp06143b