Issue 36, 2023

Metallic CrP2 monolayer: potential applications in energy storage and conversion

Abstract

Phosphorus-rich compounds have emerged as a promising class of energy storage and conversion materials due to their interesting structures and electrochemical properties. Herein, we propose that a metallic CrP2 monolayer, isomorphic to 1H-phase MoS2, is a good prospect as an anode for K-ion batteries and a catalyst for hydrogen evolution through first-principles calculations. The CrP2 monolayer demonstrates not only a desirable high K storage capacity (940 mA h g−1) but also a low K-ion diffusion barrier (0.10 eV) and average open circuit voltage (0.40 V). On the other hand, its Gibbs free energy (0.02 eV)/active site density is superior/comparable to that of commercial Pt, resulting from the contribution of the lone pair electrons of the P atom. Its high structural stability and intrinsic metallicity can ensure high safety and performance during the cyclic process. These interesting properties make the CrP2 monolayer a promising multifunctional material for energy storage and conversion devices.

Graphical abstract: Metallic CrP2 monolayer: potential applications in energy storage and conversion

Supplementary files

Article information

Article type
Paper
Submitted
23 Jun 2023
Accepted
08 Aug 2023
First published
08 Aug 2023

Phys. Chem. Chem. Phys., 2023,25, 24705-24711

Metallic CrP2 monolayer: potential applications in energy storage and conversion

J. Gao, W. Zhang, X. Yan, X. Zhang, S. Wang and G. Yang, Phys. Chem. Chem. Phys., 2023, 25, 24705 DOI: 10.1039/D3CP02917D

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