A Theoretical Study of the Enhancement of NO<sub>2</sub> Sensing and Adsoption on Indium-Doped SnO<sub>2</sub>(110) Surface

LIU Yuting; XU Chao; GU Fenglong

doi:10.6054/j.jscnun.2021003

Journal of South China Normal University (Natural Science Edition) > 2021 > 53(1): 16-22. > DOI: 10.6054/j.jscnun.2021003

LIU Yuting, XU Chao, GU Fenglong. A Theoretical Study of the Enhancement of NO₂ Sensing and Adsoption on Indium-Doped SnO₂(110) Surface[J]. Journal of South China Normal University (Natural Science Edition), 2021, 53(1): 16-22. DOI: 10.6054/j.jscnun.2021003

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A Theoretical Study of the Enhancement of NO₂ Sensing and Adsoption on Indium-Doped SnO₂(110) Surface

MOE Key Laboratory of Theoretical Chemistry of Environment// School of Chemistry, South China Normal University, Guangzhou 510006, China

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Received Date: January 03, 2020
Available Online: March 23, 2021

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Abstract

Abstract

To investigate the mechanism of NO₂ sensing enhancement, the density functional theory was used to study the adsorption behavior of NO₂ molecule on the surface of indium-doped SnO₂(110). Theoretical calculations showed that a new electronic state appeared near the Fermi level after indium doping, which increased the conductivity of SnO₂, promoted the formation of SnO₂(110) defect surface with vacancies and facilitated the pre-adsorption process of active oxygen on the surface. Indium doping may significantly improve the adsorption of NO₂ onto the surface. The increased selectivity and sensitivity of NO₂ gas is mainly ascribed to the formation of defect surface with oxygen vacancies after indium doping. Moreover, the pre-adsorption of oxygen depends on the specific adsorption sites. The NO₂ molecule located at the Sn_5c site of the surface gains charges from the surface, generating oxygen vacancies. That is why indium-doped SnO₂(110) exhibits excellent performance of NO₂ gas-sensitive adsorption.
- DFT,
- SnO₂,
- NO₂,
- adsorption,
- oxygen vacancy

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References (30)

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