Hydrogen storage on pristine and Li-decorated BC6N monolayer from first-principles insights. (4th March 2021)

• Record Type: Journal Article
• Authors: Rahimi, Rezvan; Solimannejad, Mohammad
• Is Part Of: Molecular physics. Volume 119:Number 5(2021)
• Publication Date: 2021-03-04
• Subjects: BC6N monolayer -- hydrogen storage -- first-principles; Molecules -- Periodicals; Chemistry, Physical and theoretical -- Periodicals; Molécules -- Périodiques; Chimie physique et théorique -- Périodiques; 539.6.05
• DOI: 10.1080/00268976.2020.1827177
• Languages: English
• ISSNs: 0026-8976

Abstract

Abstract : In the study conducted in the present research hydrogen storage properties of pristine and Li-decorated BC6 N monolayer are considered by first-principles calculations. It is predicted that the double-sided Li-decorated monolayer of BC6 N will reach a suitable substrate that adsorbs up to eight molecules of H2 with hydrogen storage capacities of 12.60 wt% and adsorption energies within in the range of 0.23–0.29 eV. Hydrogen desorption from 2Li/BC6 N (8H2 ) system can occur at TD = 297 K and P = 1 atm which is at the ambient conditions. Potential usage of 2Li/BC6 N adsorptive medium for practical hydrogen storage purposes is concluded from the results of the present study. GRAPHICAL ABSTRACT: