Interaction of Small Molecules with Diatomic ZnO: Density Functional Theory Investigation

被引：3

作者：

El-Okr, Mohamed ^{[2
]}

Attalla, Mohamed ^{[3
]}

Ibrahim, Medhat ^{[1
]}

机构：

[1] Natl Res Ctr, Dept Spect, Cairo 12311, Egypt

[2] El Azhar Univ, Fac Sci, Dept Phys, Cairo 11884, Egypt

[3] Higher Technol Inst, Dept Basic Sci, 10th Of Ramadan City 228, Egypt

来源：

SENSOR LETTERS | 2011年 / 9卷 / 05期

关键词：

ZnO; Gas Sensor; D-Gauss; Propane; Propanol; Ethane; Ethanol; Methane; Methanol; Molecular Modeling; SNO2 GAS SENSOR; TIN DIOXIDE; THIN-FILMS; AB-INITIO; SURFACE; NANOPARTICLES; SENSITIVITY; ADSORPTION; ACID;

D O I：

10.1166/sl.2011.1724

中图分类号：

O65 [分析化学];

学科分类号：

070302 ; 081704 ;

摘要：

The present computational work presents the possible interaction between gas phase propane, propanol, ethane, ethanol, methane and methanol with ZnO. BLYP/DZVP results indicate that each gas could be adsorbed onto ZnO via oxygen and/or zinc atoms. BPW91/DZVP results indicate small changes in the partial charges (Zn and O) which subsequently change the total dipole moment. Calculated vibrational spectra confirm the adsorption of ethanol onto ZnO as a transition state. So that the sorption/desorption of gas phase ethanol took place in a short time. It is concluded that the interaction between ZnO and the studied structures took place as controlled molecular dimension as 0.7 nm.

引用

页码：1750 / 1754

页数：5

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