Exploring single atom catalysts of transition-metal doped phosphorus carbide monolayer for HER: A first-principles study

Hydrogen has been identified as one of the most promising sustainable and clean energy. Developing hydrogen evolution reaction (HER) catalyst with high activity is essential for satisfying the future requirements. Considering novel advantages of two-dimensional materials and high catalytic activity of atomic transition metal, in this study, using density functional theory calculation, the HER on single transition metal (23 different TM atoms) doped phosphorus carbide monolayer (alpha-PC) has been investigated. The Volmer-Tafel and Volmer-Heyrovsky reaction mechanisms, and the stability of the most promising HER catalyst are also included. The results show that Ir-alpha PC with high physical and thermal stability has the most optimal value of Gibbs free adsorption energy for H atom. The relationship of d band center and the HER activity shows a volcano-like curve. The calculation of reaction energy barrier indicates that the Volmer-Heyrovsky step is more favorable than the Volmer-Tafel step. (c) 2020 Science Press and Dalian Institute of Chemical Physics, Chinese Academy of Sciences. Published by Elsevier B.V. and Science Press. All rights reserved.

Automated summary

Hydrogen is considered one of the most promising sustainable and clean energy sources, and developing high-activity hydrogen evolution reaction catalysts is crucial for future needs. Research suggests that doping transition metals onto phosphorus carbide monolayers could lead to the most promising catalyst for HER, with high adsorption energy and stability.