DFT study on interaction of NO2 with the vacancy-defected WO3 nanowires for gas-sensing
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- 作者：Yuxiang Qin ; yzh12755@126.com" class="auth_mail" title="E-mail the corresponding authorAuthor Vitae ; Zhenhua YeAuthor Vitae
- 关键词：Density functional calculations ; Gas sensor ; Oxygen vacancy ; Gas adsorption
- 刊名：Sensors & Actuators: B. Chemical
- 出版年：2016
- 出版时间：January 2016
- 年：2016
- 卷：222
- 期：Complete
- 页码：499-507
- 全文大小：3071 K
文摘
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Interaction of NO2 with vacancy-defected WO3 nanowires was studied by DFT.
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Effects of vacancy and its formation position on properties were considered.
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Sensing mechanism was related with electronic structure and electron redistribution.
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Gas sensitivities were reflected by quantitative electron population analysis.
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Potential sensitivity level of defective WO3 NW was suggested theoretically.