Hydrogen adsorption trends on two metal-doped Ni2P surfaces for optimal catalyst design. Issue 19 (10th May 2021)

• Record Type: Journal Article
• Authors: Partanen, Lauri; Alberti, Simon; Laasonen, Kari
• Is Part Of: Physical chemistry chemical physics. Volume 23:Issue 19(2021)
• Page Start: 11538
• Page End: 11547
• Publication Date: 2021-05-10
• Subjects: Chemistry, Physical and theoretical -- Periodicals; 541.3
• DOI: 10.1039/d1cp00684c
• Languages: English
• ISSNs: 1463-9076

Abstract

Abstract : DFT calculations on Ni3 P2 terminated N2 P suggest improved HER activity through cobalt and iron co-doping. Abstract : In this study, we looked at the hydrogen evolution reaction on the doubly doped Ni3 P2 terminated Ni2 P surface. Two Ni atoms in the first three layers of the Ni2 P 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 Ni2 P 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.