摘要
采用基于密度泛函理论的第一性原理平面波超软赝势方法计算了金红石TiO2(110)纯净表面以及掺杂N、掺杂Rh和N/Rh共掺表面吸附CO分子后的光学气敏传感特性。研究发现:纯净和掺杂表面吸附CO分子后均表现出光学气敏传感特性,其原因是表面氧空位的氧化作用;而N/Rh共掺杂对表面氧化性改善得最多,吸附CO分子后吸附距离最小,吸附能最大,稳定性最好,且易于实现。因此,相比于纯净及单掺杂体系,N/Rh共掺杂表面对气体有更好的光学气敏传感效应,是一种改进TiO2光学气敏传感材料的良好方式。
The first-principles plane-wave supersoft pseudopotential method based on the density functional theory(DFT-D) is used to determine the optical CO gas-sensing properties of pure, single-doped N, single-doped Rh, and N/Rh codoped rutile TiO2(110) surfaces. We observe that the pure and doped surfaces of rutile TiO2 exhibit certain optical CO gas-sensing characteristics that results from variations in surface oxidation performance. We find that N/Rh codoping greatly improves surface oxidation. The adsorption of CO gas on an N/Rh co-doped surface is characterized by a negligent adsorption distance, enormous adsorption energy, and unparalleled stability after adsorption;it is also easy to implement. Therefore, N/Rh co-doped surfaces are more effective at optical gas sensing when compared with pure and single-doped surfaces, and N/Rh codoping is a suitable way to improve the optical gas-sensing properties of TiO2.
作者
非胜霄
冯庆
陈杨
白雪
朱洪强
Fei Shengxiao;Feng Qing;Chen Yang;Bai Xue;Zhu Hongqiang(College of Physics and Electronic Engineering,Chongqing Key Lab.on Optoelectronic Functional Materials,Chongqing Normal University,Chongqing 401331,China;Key Lab.of Optics and Engineering,Chongqing Normal University,Chongqing 400047,China)
出处
《中国激光》
EI
CAS
CSCD
北大核心
2019年第11期206-213,共8页
Chinese Journal of Lasers
基金
国家自然科学基金(61274128)
重庆市自然科学基金(2014jcyjA50015)
集成光电子学国家重点实验室课题(IOSKL2017KF19)
重庆市教委科学技术研究计划(KJQN201800510)
