Adsorption of ethanol on V2O5 (010) surface for gas-sensing applications: Ab initio investigation
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- 作者：Yuxiang Qina ; b ; qinyuxiang@tju.edu.cn" class="auth_mail" title="E-mail the corresponding author ; Mengyang Cuia ; Zhenhua Yea
- 关键词：Vanadium pentoxide ; Ab initio calculations ; Ethanol adsorption ; Gas-sensing
- 刊名：Applied Surface Science
- 出版年：2016
- 出版时间：30 August 2016
- 年：2016
- 卷：379
- 期：Complete
- 页码：497-504
- 全文大小：1898 K
文摘
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Ethanol adsorbed on V2O5 (010) surface was investigated by ab initio calculations.
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Ethanol prefers to adsorb on “Hill”-like surface, rather than“Valley”-like region.
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Surface O1(H) site plays a key role to dominate the ethanol adsorption process.
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Sensing mechanism is related with electronic structure and electron redistribution.
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Gas sensitivity is reflected by quantitative electron population analysis.