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Mohammad Solimannejad

Mohammad Solimannejad

Academic rank: Professor
ORCID: https://orcid.org/0000-0003-0617-8689
Education: PhD.
ScopusId: 6701740031
Faculty: Science
Address: Arak University
Phone:

Research

Title
Hydrogen storage on pristine and Li-decorated BC6N monolayer from first-principles insights
Type
JournalPaper
Keywords
BC6N monolayer; hydrogen storage; first-principles
Year
2021
Journal MOLECULAR PHYSICS
DOI
Researchers rezvan rahimi ، Mohammad Solimannejad

Abstract

In the study conducted in the present research hydrogen storage properties of pristine and Lidecorated BC6N monolayer are considered by first-principles calculations. It is predicted that the double-sided Li-decorated monolayer of BC6N 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/BC6N (8H2) system can occur at TD = 297 K and P = 1 atm which is at the ambient conditions. Potential usage of 2Li/BC6N adsorptive medium for practical hydrogen storage purposes is concluded from the results of the present study.