A Quantum Mechanical Analysis of the Electronic Response of BN Nanocluster to Formaldehyde

Publish Year: 1397
نوع سند: مقاله کنفرانسی
زبان: English
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شناسه ملی سند علمی:

DTUCONF01_058

تاریخ نمایه سازی: 1 دی 1397

Abstract:

It has been previously demonstrated that the electronic properties of pristine BN nanotubes and graphene-like sheets are not sensitive toward presence of H2CO gas. Here, the adsorption of H2CO on the external surface of B12N12 nano-cage is studied using X3LYP and Minnesota density functional calculations. Three different adsorption behaviors were found including physisorption, chemisorption, and chemical functionalization. Gibbs free energy changes at room temperature and 1 atm pressure is in the range of -0.07 to -2.00 eV (X3LYP). The HOMO-LUMO energy gap of the cluster dramatically decreases after the H2CO chemisorption. Thus, B12N12 nanocluster may be used in gas sensor devices for H2CO detection.

Authors

Vahid Vahabi

Islamic Azad University, Central Tehran Branch, Tehran, Iran