Theoretical inspection of Ni/α-SiX (X=N, P, As, Sb, Bi) Single-Atom catalyst: Ultra-high performance for hydrogen evolution reaction

Single-atom catalyst is designed to gain excellent catalytic activity with extremely mini-mizing expensive noble transition metal loadings for electrochemical energy conversion applications. Here, we have systematically studied structural and electronic properties and HER activity of pristine alpha-SiX (X = N, P, As, Sb, Bi) monolayers and Ni anchored alpha-SiX SACs using density functional theory. The negative magnitude of the binding energy of the Ni anchored alpha-SiX SACs shows strong interaction between Ni single-atom and alpha-SiX supports. The introduction of Ni single-atom on alpha-SiX (X = N, P, As, Sb, Bi) supports reduces band gap by 90.85%, 60.66%, 83.43%, 74.33%, and 83.33%, respectively as compared to the pristine monolayers. The Ni@alpha-SiX (X = N, P, As, Sb, Bi) SACs enhances the HER activity by 95.00%, 29.24%, 67.97%, 69.71% and 39.53% as compared to its pristine monolayers. Our results suggest that the Ni@alpha-SiN SACs can be an ideal HER catalysts because Delta G similar to 0 eV. (c) 2022 Hydrogen Energy Publications LLC. Published by Elsevier Ltd. All rights reserved.

Automated summary

In this study, the structural, electronic, and HER activity of Ni anchored alpha-SiX SACs on alpha-SiX supports were systematically investigated. The results demonstrate that Ni anchored alpha-SiX SACs can greatly enhance the HER activity.