Strain and interfacial engineering to accelerate hydrogen evolution reaction of two-dimensional phosphorus carbide

• 来源期刊: 中国物理B（英文版）
• 年，卷（期）: 2021,（2）
• 所属期刊栏目: CONDENSED MATTER:ELECTRONIC STRUCTURE,ELECTRICAL,MAGNETIC,AND OPTICAL PROPERTIES
• 页码范围: 505-513
• 页数: 9页
• 语种: 英文
• DOI: 10.1088/1674-1056/abbbe7

摘要

Hydrogen,regarded as a promising energy carrier to alleviate the current energy crisis,can be generated from hydro-gen evolution reaction(HER),whereas its efficiency is impeded by the activity of catalysts.Herein,effective strategies,such as strain and interfacial engineering,are imposed to tune the catalysis performance of novel two-dimensional(2D)phosphorus carbide(PC)layers using first-principle calculations.The findings show that P site in pristine monolayer PC(ML-PC)exhibits higher HER performance than C site.Intriguingly,constructing bilayer PC sheet(BL-PC)can change the coordinate configuration of P atom to form 3-coordination-P atom(3-co-P)and 4-coordination-P atom(4-co-P),and the original activity of 3-co-P site is higher than the 4-co-P site.When an external compressive strain is applied,the activity of the 4-co-P site is enhanced whereas the external strain can barely affect that of 3-co-P site.Interestingly,the graphene substrate enhances the overall activity of the BL-PC because the graphene substrate optimizes the AGH* value of 4-co-P site,although it can barely affect the HER activity of 3-co-P site and ML-PC.The desirable properties render 2D PC-based material promising candidates for HER catalysts and shed light on the wide utilization in electrocatalysis.