Theoretical Study on Improving the Catalytic Activity of a Tungsten Carbide Surface for Hydrogen Evolution by Nonmetallic Doping

Ye Su,Xilin Xiong,Xiaoxu Wang,Qing Liu,Ping Qian,Keke Song,Yating Zhou

doi:10.3390/catal10111272

Abstract

Tungsten carbide (WC) has received widespread attention as a new type of nonprecious metal catalyst for hydrogen evolution reaction (HER). However, it is still a challenge to improve the surface HER catalytic activity. In this work, the effects of different nonmetallic dopants on the catalytic activity and stabilities of WC (0001) surface for HER were studied by first principles methods. The effects of different types of non-metal (NM = B; N; O; P and S) and doping concentrations (ni = 25–100%) on HER catalytic activity and stability were investigated by calculating the Gibbs free energy of hydrogen adsorption (∆GH) and substitution energy. It was found that the catalytic performance can be improved by doping O and P non-metallic elements. Especially, the ∆GH with P doped is −0.04eV better than Pt (−0.085 eV), which is a potential ideal catalyst for HER. Furthermore, the electronic structure analysis was used to explore the origin of the regulation of doping on stability and catalytic activity. The results show that nonmetallic doping is an effective strategy to control the catalytic activity, which provides theoretical support for the future research of HER catalysts.

Highlights

As energy consumption increases, the excessive exploitation of fossil fuels and the release of CO2 after combustion has led to the destruction of the surface environment, in which the greenhouse effect continues to increase
We studied the effect of different dopants and concentrations on the H adsorption energy
We investigated the doping of different various concentrations of nonmetallic elements into WC

Summary

Introduction

The excessive exploitation of fossil fuels and the release of CO2 after combustion has led to the destruction of the surface environment, in which the greenhouse effect continues to increase. Given this challenge, the development of efficient and clean new energy is an effective solution for the above. Due to its high price and the strong adsorption of CO on surface active sites of Pt, which leads to its poisoning, the wide use of Pt catalysts is difficult. It is especially important to research and develop high-efficiency electrocatalysts with low overall cost and high resistance to poisoning

Methods

Results

Conclusion