Defect and Doping Engineered Penta-graphene for Catalysis of Hydrogen Evolution Reaction

Nanoscale Research Letters

Xiaoguang Ma¹  Jinbo Hao²  Xinhui Zhang²  Long Li²  Chunling Zhang²  Pengfei Lu³  Feng Wei⁴  Dan Liang⁴ 

[1] School of Physics and Optoelectronic Engineering, Ludong University, 264025, Yantai, China;School of Science, Xi’an University of Architecture and Technology, 710055, Xi’an, China;School of Science, Xi’an University of Architecture and Technology, 710055, Xi’an, China;State Key Laboratory of Information Photonics and Optical Communications, Beijing University of Posts and Telecommunications, 100876, Beijing, China;State Key Laboratory of Information Photonics and Optical Communications, Beijing University of Posts and Telecommunications, 100876, Beijing, China;

关键词: Penta-graphene;    Hydrogen evolution reaction;    Electrocatalysis;    First-principles calculation;   

DOI  :  10.1186/s11671-021-03590-3

来源: Springer

【 摘 要 】

Water electrolysis is a sustainable and clean method to produce hydrogen fuel via hydrogen evolution reaction (HER). Using stable, effective and low-cost electrocatalysts for HER to substitute expensive noble metals is highly desired. In this paper, by using first-principles calculation, we designed a defect and N-, S-, P-doped penta-graphene (PG) as a two-dimensional (2D) electrocatalyst for HER, and its stability, electronic properties and catalytic performance were investigated. The Gibbs free energy (ΔGH), which is the best descriptor for the HER, is calculated and optimized, the calculation results show that the ΔGH can be 0 eV with C2 vacancies and P doping at C1 active sites, which should be the optimal performance for a HER catalyst. Moreover, we reveal that the larger charge transfer from PG to H, the closer ΔGH is to zero according to the calculation of the electron charge density differences and Bader charges analysis. Ulteriorly, we demonstrated that the HER performance prefers the Volmer–Heyrovsky mechanism in this study.

【 授权许可】

CC BY