基于密度泛函理论的SF<sub>6</sub>分解组分在ZnO(0001)吸附及传感性能研究

doi:10.19595/j.cnki.1000-6753.tces.190069

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Abstract In this work, the first-principles with density functional theory was adopted to investigate the adsorption and gas sensing properties of ZnO (0001) surface toward four types of typical SF₆ decomposed products (SO₂, SOF₂, SO₂F₂ and H₂S). The adsorption energy, adsorption distance, charge transfer, charge density difference (CDD), electron localization function (ELF) were calculated and compared. And also, the chemical interactions between the adsorbed gas molecule and the surface were analyzed based on the density of states (DOS) results. The results show that all these four types of molecules bring strong chemisorption behavior. Only SO₂ remains its original structure but other three types of molecules all break apart with different extent. The S-F bonds in SOF₂ and SO₂F₂ and the S-H bond rupture during the adsorption and the bond rupture processes do not show obvious energy barrier and are spontaneous reactions. Although the results in this study show that the ZnO (0001) surface exhibits strong chemical interactions and gas sensing properties to these four types of SF₆ decomposed products, the large adsorption energy and the decomposition of adsorbed gas molecule bring relatively weak recovery properties. This study can provide theoretical basis and guidance for ZnO and its modified material based gas sensor to detect SF₆ decomposed products.

Key words： Density functional theory SF₆ decomposed products ZnO(0001) surface gas adsorption

Received: 13 January 2019 Published: 07 April 2020

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TM85

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	Wang Dibo
	Chen Dachang
	Pi Shoumiao
	Zhang Xiaoxing
	Tang Ju

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Wang Dibo,Chen Dachang,Pi Shoumiao等. Density Functional Theory Study of SF₆ Decomposed Products Over ZnO (0001) with Gas Sensing Properties[J]. Transactions of China Electrotechnical Society, 2020, 35(7): 1592-1602.

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https://dgjsxb.ces-transaction.com/EN/10.19595/j.cnki.1000-6753.tces.190069 OR https://dgjsxb.ces-transaction.com/EN/Y2020/V35/I7/1592

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