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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
Sensing response of pentagonal B2C nanosheet towards VOCs: A study combining DFT and molecular dynamics simulations
Type
JournalPaper
Keywords
Penta-B2C VOCs Sensor Periodic DFT Molecular dynamics
Year
2023
Journal Chemical Physics
DOI
Researchers rezvan rahimi ، Mohammad Solimannejad

Abstract

The adsorbing and sensing behavior of the volatile organic compounds (VOCs), e.g., formaldehyde, acetaldehyde, acetone, methanol, ethanol, ethylene oxide, and propylene oxide by pentagonal B2C nanosheet (pentaB2C), have been investigated with the periodic density functional theory approach. The results reveal that adsorbed VOCs on a penta-B2C nanosheet have reduced the band gap ranges from 6 to 60 %. So, the penta-B2C nanosheet can sense these VOC molecules well. Adsorption energy values for the formaldehyde, acetaldehyde, acetone, methanol, ethanol, ethylene oxide, and propylene oxide complexes with desired penta-B2C nanosheet are − 1.07, − 1.06, − 1.17, − 1.00, − 1.04, − 0.88, and − 1.04 eV, respectively. The calculated recovery time at 400 K for the considered complexes without radiation is 35, 24, 685, 4, 13, 0.13, and 13 s, respectively. Computed sensitivity values for the studied VOCs/penta-B2C complexes range from 5 to 36034955. So the penta-B2C nanosheet could be a noteworthy substrate for detecting the presented VOCs.