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.