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

doi:10.1088/1674-1056/abbbe7

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.

Keywords: phosphorus carbide hydrogen evolution reaction (HER) coordination configuration electrocatalysis first principle calculations

Received: 05 July 2020
Revised: 26 August 2020
Accepted manuscript online: 28 September 2020

PACS:	71.20.-b	(Electron density of states and band structure of crystalline solids)
	73.20.At	(Surface states, band structure, electron density of states)
	82.45.Yz	(Nanostructured materials in electrochemistry)

Fund: Project supported by the National Natural Science Foundation of China (Grant Nos. 51772085 and U1830138).

Corresponding Authors: ^†Corresponding author. E-mail: wqhuang@hnu.edu.cn ^‡Corresponding author. E-mail: gfhuang@hnu.edu.cn

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Tao Huang(黄韬), Yuan Si(思源), Hong-Yu Wu(吴宏宇), Li-Xin Xia(夏立新), Yu Lan(蓝郁), Wei-Qing Huang(黄维清), Wang-Yu Hu(胡望宇), and Gui-Fang Huang(黄桂芳) Strain and interfacial engineering to accelerate hydrogen evolution reaction of two-dimensional phosphorus carbide 2021 Chin. Phys. B 30 027101

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

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