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

Lauri Partanen, Simon Alberti, Kari Laasonen*

*Corresponding author for this work

Research output: Contribution to journalArticleScientificpeer-review

11 Downloads (Pure)

Abstract

In this study, we looked at the hydrogen evolution reaction on the doubly doped Ni3P2 terminated Ni2P surface. Two Ni atoms in the first three layers of the Ni2P surface model were exchanged with two transition metal atoms. We limited our investigation to combinations of Al, Co, and Fe based on their individual effectiveness as Ni2P dopants in our previous computational studies. The DFT calculated hydrogen adsorption free energy was employed as a predictor of the materials' catalytic HER activity. Our results indicate that the combination of Co and Fe dopants most improves the catalytic activity of the surface through the creation of multiple novel and active catalytic sites.

Original languageEnglish
Pages (from-to)11538-11547
Number of pages10
JournalPhysical Chemistry Chemical Physics
Volume23
Issue number19
Early online date28 Apr 2021
DOIs
Publication statusPublished - 21 May 2021
MoE publication typeA1 Journal article-refereed

Fingerprint

Dive into the research topics of 'Hydrogen adsorption trends on two metal-doped Ni2P surfaces for optimal catalyst design'. Together they form a unique fingerprint.

Cite this