2024 : 4 : 15
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
Can bowl-like B30 nanostructure sense toxic cyanogen gas in air?: a theoretical study
Type
JournalPaper
Keywords
Sensor;cyanogen;B30;DFT
Year
2018
Journal MOLECULAR PHYSICS
DOI
Researchers rezvan rahimi ، Mohammad Solimannejad

Abstract

Inthiswork,anattempthasbeenmadetostudysensingperformanceofbowl-likeB30 nanostructure towardstoxiccyanogengasusingdensityfunctionaltheory(DFT)atB97D/6-31+G(d)computational level.TheresultsrevealthatB30 nanostructureisapropersensorforsensingoftoxiccyanogengas. The most favourite adsorption site of B30 is the exterior boron atoms that lead to the adsorption energy of −78.48 (kJ/mol) with the remarkable change in electronic properties of B30. The competitive sensing of cyanogen gas in the presence of water, oxygen and nitrogen molecules is also considered.SignificantchangesintheelectronicpropertiesofB30 duetoadsorptionofcyanogenin presenceofO2,H 2OandN2 gasesenableittobeusedinthedetectionoftoxiccyanogengasinair