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Updated: Jun 29, 2025

Synthesis and Performance Characterizations of Transition Metal Single Atom Catalyst for Electrochemical CO2 Reduction
Published on: April 10, 2018
Transition metal single-atoms supported on hexagonal ZnIn2S4 monolayers for the hydrogen evolution reaction
Xiujuan Cheng1,2, Kunyang Cheng2, Xuying Zhou2
1College of Physics, Sichuan University, Chengdu 610064, China. dujg@scu.edu.cn.
Abstract:
Herein, we report a series of 5d transition metal (TM) single atoms supported on ZIS as promising catalysts for the hydrogen evolution reaction using first-principles calculations. The binding behaviors of TMs with the ZIS surface in single-atom catalyst formation are analysed using the adsorption energy (Eads), partial density of states (PDOS), charge density difference (CDD), and crystal orbital Hamilton population (COHP). The TM@ZIS (TM = Ta, W, Re, Os, Ir, and Pt) shows excellent hydrogen evolution performance with the Gibbs free energy (ΔGH*) values from -0.120 to 0.128 eV. The Tafel and Heyrovsky reaction mechanisms to drive H2 formation are also identified.
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