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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
Periodic DFT insights into hydrogen storage of a B4CN3 nanosheet
Type
JournalPaper
Keywords
B4CN3 nanosheet
Year
2021
Journal NEW JOURNAL OF CHEMISTRY
DOI
Researchers rezvan rahimi ، Mohammad Solimannejad

Abstract

The expected usage of pristine B4CN3 nanosheets for practical hydrogen storage purpose is analyzed using periodic DFT computations. The results of this study indicated that the desired nanosheet of B4CN3 will form a promising material that can take up to 6H2 molecules with a massive hydrogen storage capacity of 11.0 wt% and adsorption energies between 0.227 and 0.616 eV. Hydrogen desorption from the B4CN3(6H2) framework happens at TD = 291 K and the pressure of one atmosphere, which is under environmental conditions. This is a momentous result, which indicates the potential application of the B4CN3 adsorptive material for practical hydrogen storage purposes.