铂掺杂锐钛矿(101)表面检测聚氯乙烯分解产物的理论研究

IF 1.1 4区 材料科学 Q3 Engineering Materials Science-Poland Pub Date : 2023-04-27 DOI:10.5755/j02.ms.32435
Ling Nie, Changli Zhou, Yi Ao, Z. Cao, Gang Wei, Qiming Luo, Ke Wu, G.W. Hu
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引用次数: 0

摘要

基于密度泛函理论,探讨了掺杂铂的TiO2(101)在聚氯乙烯分解生产中对CO和HCl两种气体的敏感性。对结合能、吸附距离、电荷转移和态密度分布进行了模拟和讨论。结果表明,O取向模式可能是CO气体分子在Pt-TiO2上吸附的最佳模式,而H取向模式则是HCl吸附系统的最佳模式。HCl和CO分子从Pt掺杂的TiO2表面获得电子。在室温下,CO和HCl的回收时间分别为1.9743×10-10和1.2094×10-10。与CO相比,HCl更容易从掺杂Pt的TiO2表面解离,能垒略低。这项工作为Pt-TiO2作为气体传感器材料在电力电缆在线状态监测和缺陷诊断中的应用提供了HCl和CO检测的理论吸附信息。
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Theoretical Study of Platinum Doped Anatase (101) Surface on Detecting Decomposition Production of Polyvinyl Chloride
The gas sensitivity of platinum doped TiO2 (101) to two kinds on polyvinyl chloride decomposition production, CO and HCl, were explored based on density functional theory. The binding energy, adsorption distance, charge transfer, and density of states distribution were simulated and discussed. The results suggest that the O oriented mode is probably the best mode for the CO gas molecules adsorption on the Pt-TiO2 and H oriented mode for the HCl adsorption system. HCl and CO molecules obtain electrons from Pt doped TiO2 surface. At room temperature, the recovery time of CO and HCl is 1.9743 × 10-10, 1.2094 × 10-10 respectively. HCl is easier to dissociate from Pt doped TiO2 surface with a little lower energy barrier compared to CO. This work provides theoretical adsorption information of Pt-TiO2 as gas sensor material for HCl and CO detection in the application of online condition monitoring and defect diagnosis in the power cables.
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来源期刊
Materials Science-Poland
Materials Science-Poland 工程技术-材料科学:综合
CiteScore
1.70
自引率
18.20%
发文量
0
审稿时长
6.2 months
期刊介绍: Material Sciences-Poland is an interdisciplinary journal devoted to experimental research into results on the relationships between structure, processing, properties, technology, and uses of materials. Original research articles and review can be only submitted.
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