Ti-decorated nitrogen-rich BeN4 monolayer for reversible hydrogen storage: DFT investigations

Ravi Trivedi,Surinder Kaur,Nandini Garg,Brahmananda Chakraborty

Applied Surface Science（2023）

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摘要

•Titanium atom (Ti) decoration on the nitrogen-rich BeN4 monolayer for hydrogen storage.•Binding energy, and Desorption temperature is −0.36 eV/H2 and 512 K, correspondingly satisfying DOE’s criteria.•Probability of metal–metal clustering checked through diffusion energy barrier.•The storage capacity comes out to be 14.21 gravimetric wt% of hydrogen.

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关键词

Hydrogen energy, 2D Material, BeN4 monolayer, Hydrogen storage, Desorption temperature, Molecular dynamics, Density Functional Theory (DFT)

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