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
收藏
页码：1750 / 1754
页数：5
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