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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
Pristine B3CN4 monolayer for hydrogen storage: A first-principles approach
Type
JournalPaper
Keywords
Pristine B3CN4 monolayer Hydrogen storage H2 desorption First-principles calculations
Year
2021
Journal Physics Letters A
DOI
Researchers rezvan rahimi ، Mohammad Solimannejad ، Ajay chaudhari

Abstract

This work reports hydrogen storage properties of pristine B3CN4 monolayer using first-principles calculations. We predict that the pristine B3CN4 monolayer can be a promising candidate for H2 storage purpose which can adsorb up to six H2 molecules with a hydrogen storage capacity of 10.7 wt%. The hydrogen adsorption energies fall within a range of 0.214-0.474 eV, which is an ideal range for the hydrogen storage. Hydrogen desorption can occur at 275 K and P =1 atm from B3CN4(6H2) system. The interaction between H2 molecules and B3CN4 nanosheet is strong enough to show significant changes in the TDOS of B3CN4 nanosheet before and after hydrogen storage. With an increase in the number of adsorbed H2 molecules on B3CN4 nanosheet, there is an increase in hybridization between the two.