Hydrogen storage capacity and reversibility of Li-decorated B4CN3 monolayer revealed by first-principles calculations

Document Type

Journal Article

Publication Title

International Journal of Hydrogen Energy

Volume

47

Issue

90

First Page

38271

Last Page

38281

Publisher

Elsevier

School

School of Engineering

RAS ID

52047

Funders

National Natural Science Foundation of China under Grant No. 52075245

Comments

Jiang, M., Xu, J., Munroe, P., & Xie, Z. H. (2022). Hydrogen storage capacity and reversibility of Li-decorated B4CN3 monolayer revealed by first-principles calculations. International Journal of Hydrogen Energy, 47(90), 38271-38281.

https://doi.org/10.1016/j.ijhydene.2022.09.005

Abstract

This work explored the feasibility of Li decoration on the B4CN3 monolayer for hydrogen (H2) storage performance using first-principles calculations. The results of density functional theory (DFT) calculations showed that each Li atom decorated on the B4CN3 monolayer can physically adsorb four H2 molecules with an average adsorption energy of − 0.23 eV/H2, and the corresponding theoretical gravimetric density could reach as high as 12.7 wt %. Moreover, the H2 desorption behaviors of Li-decorated B4CN3 monolayer at temperatures of 100, 200, 300 and 400 K were simulated via molecular dynamics (MD) methods. The results showed that the structure was stable within the prescribed temperature range, and a large amount of H2 could be released at 300 K, indicative of the reversibility of hydrogen storage. The above findings demonstrate that the Li-decorated B4CN3 monolayer can serve as a favorable candidate material for high-capacity reversible hydrogen storage application.

DOI

10.1016/j.ijhydene.2022.09.005

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