中国物理B ›› 2021, Vol. 30 ›› Issue (2): 27101-0.doi: 10.1088/1674-1056/abbbe7

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  • 收稿日期:2020-07-05 修回日期:2020-08-26 接受日期:2020-09-28 出版日期:2021-01-18 发布日期:2021-01-29

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

Tao Huang(黄韬)1, Yuan Si(思源)1, Hong-Yu Wu(吴宏宇)1, Li-Xin Xia(夏立新)2, Yu Lan(蓝郁)3, Wei-Qing Huang(黄维清)1,†, Wang-Yu Hu(胡望宇)4, and Gui-Fang Huang(黄桂芳)1,‡   

  1. 1 Department of Applied Physics, School of Physics and Electronics, Hunan University, Changsha 410082, China; 2 Department of Physics, Kashgar University, Kashgar 844006, China; 3 College of Physics and Electronic Engineering, Hengyang Normal University, Hengyang 421002, China; 4 School of Materials Science and Engineering, Hunan University, Changsha 410082, China
  • Received:2020-07-05 Revised:2020-08-26 Accepted:2020-09-28 Online:2021-01-18 Published:2021-01-29
  • Contact: †Corresponding author. E-mail: wqhuang@hnu.edu.cn ‡Corresponding author. E-mail: gfhuang@hnu.edu.cn
  • Supported by:
    Project supported by the National Natural Science Foundation of China (Grant Nos. 51772085 and U1830138).

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Abstract: Hydrogen, regarded as a promising energy carrier to alleviate the current energy crisis, can be generated from hydrogen 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 ∆ G H* 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.

Key words: phosphorus carbide, hydrogen evolution reaction (HER), coordination configuration, electrocatalysis, first principle calculations

中图分类号:  (Electron density of states and band structure of crystalline solids)

  • 71.20.-b
73.20.At (Surface states, band structure, electron density of states) 82.45.Yz (Nanostructured materials in electrochemistry)