Hydrogen adsorption trends on various metal-doped Ni2P surfaces for optimal catalyst design. Issue 1 (5th December 2018)

• Record Type: Journal Article
• Authors: Partanen, Lauri; Hakala, Mikko; Laasonen, Kari
• Is Part Of: Physical chemistry chemical physics. Volume 21:Issue 1(2018)
• Page Start: 184
• Page End: 191
• Publication Date: 2018-12-05
• Subjects: Chemistry, Physical and theoretical -- Periodicals; 541.3
• DOI: 10.1039/c8cp06143b
• Languages: English
• ISSNs: 1463-9076

Abstract

Abstract : This article shows that the presence of dopants, especially Fe and Co, can enhance the HER catalytic activity of Ni2 P. Abstract : In this study, we looked at the hydrogen evolution reaction on Mg-, Mo-, Fe-, Co-, V-, and Cu-doped Ni3 P2 and Ni3 P2 + P terminated Ni2 P 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 Ni3 P2 terminated surface. In contrast, the Ni3 P2 + 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.