Pristine <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" altimg="si45.svg" display="inline" id="d1e633"><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">BC</mml:mi></mml:mrow><mml:mrow><mml:mn>6</mml:mn></mml:mrow></mml:msub><mml:mi mathvariant="normal">N</mml:mi></mml:mrow></mml:math> monolayer as highly efficient reversible hydrogen storage material under ambient temperature and pressure
Sreejani Karmakar, Ashwin A. Pillai, Sudipta Dutta
Abstract
The advent of 2D materials has made physisorption-based H 2 storage a promising alternative to conventional techniques involving high pressure and cryogenic temperature . However, most of the reported 2D materials require the addition of metal atoms or the application of an electric field to meet the U.S. Department of Energy (DoE) target of 6.5% gravimetric storage capacity for practical usage. Based on density functional theory (DFT), we show 2D BC 6 N , in its pristine form, demonstrates a storage capacity of 11.11 wt% with a binding energy of 0.139 eV per H 2 . At 1 atm pressure, the desorption occurs at temperatures above 118.23 °C, making the storage fully reversible at experimentally conceivable temperatures. The study of the desorption temperatures at varied external pressures indicates a broad operational range for commercial usage. Such high uptake capacity at ambient conditions makes pristine 2D BC 6 N an ideal candidate for metal-free, reversible hydrogen storage .