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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
Boron nitride nanotube (BNNT) as a sensor of hydroperoxyl radical (HO2): A DFT study
Type
JournalPaper
Keywords
BNNT · HO2 radical · HOMO–LUMO gap · DFT · Gas sensor
Year
2016
Journal Journal of the Iranian Chemical Society
DOI
Researchers Mohammad Solimannejad ، Motahareh Noormohammadbeigi

Abstract

In this present study, the adsorption behavior of HO2 radical on the exterior surface of (5, 0) zigzag boron nitride nanotube (BNNT) has been investigated. The electronic structures and geometries of studied complexes were calculated at B3LYP-D3/6-31++G (d, p) computational level. The value of adsorption energy for the most stable configuration (A) is obtained −0.68 eV, indicating physisorption process. Meaningful change of HOMO–LUMO gap after adsorption confirming BNNT can be introduced as a promising sensor for sensing of HO2 radical.