The sensing mechanism of Pt-doped SnO2 surface toward CO: A first-principle study
The sensing mechanism of Pt-doped SnO2 surface toward CO: A first-principle study
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Pt 掺杂 SnO2 表面对 CO 的传感机制：第一原理研究
DOI：
10.1016/j.snb.2014.05.071
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发表时间：
2014-10-01
影响因子：
8.4
通讯作者：
Chu, Xingli
中科院分区：
文献类型：
--
作者：
Li, Shasha;Lu, Zhangsheng;Chu, Xingli
采用基于密度泛函理论的第一性原理方法研究了CO在Pt掺杂SnO 2上的氧化过程。结果表明，Pt掺杂优先取代Sn的6重位，在费米能级附近引入新的电子态，从而降低SnO 2的电阻.这种增强的灵敏度可以归因于化学和电学因素。从化学因素来看，Pt的存在有利于氧空位的形成，提高了氧离子的活性，促进了CO的氧化。此外，Pt的掺杂可以促进CO的吸附，有利于CO的氧化。在电学方面，与未掺杂的SnO 2表面相比，Pt掺杂的SnO 2表面从吸附的CO中获得更多的电子，从而起到提高传感器灵敏度的作用。此外，Pt-6c/SnO 2表面的循环过程进行了研究。(C)2014爱思唯尔有限公司版权所有。
The oxidation process of CO on the Pt-doped SnO2 is studied using first-principles method based on the density functional theory. It is found that the Pt dopant prefers to substitute the 6-fold tin site and induces new electronic states near the Fermi energy, which will lower the electrical resistance of SnO2. The enhanced sensitivity can be attributed to both the chemical and electrical factors. In view of chemical factors, the presence of Pt facilitates the formation of oxygen vacancy and improves the oxygen ion activity, which will promote the CO oxidation. Besides, the adsorption of CO can be promoted by Pt doping, which favor the oxidation of CO. With respect to the electrical factors, compared with the undoped surface, the Pt-doped SnO2 surface get more electrons from the adsorbed CO, which plays roles in increasing the sensor's sensitivity. In addition, the recycle process of the Pt-6c/SnO2 surface is investigated. (C) 2014 Elsevier B.V. All rights reserved.