摘要
利用密度泛函理论体系下第一性原理平面波超软赝势方法,研究了锐钛矿型TiO_2(101)面吸附CO、SO_2、H_2S气体的微观机制与光学气敏性质。研究表明,这3种气体分子均能被TiO_2(101)面吸附,综合考虑吸附距离,吸附后结构的稳定性,吸附后电子的转移,与吸附后的光学性质,在这3种气体中,H_2S气体被TiO_2(101)面吸附后结构更稳定,电荷转移更明显,光学气敏特性较明显。
In the paper, the first-principles plane-wave ultrasoftpseudopotential method based on density functional theory (DFT) was employed to calculate and analyze the microscopic mechanism and optical gas sensing properties of TiOz(lOl) surface adsorption of CO* SO2 and H2S. The study shows that the three gasmolecules can allbe adsorbed by TiO2(101) surface. After consideration of the adsorption distance and the stability of the structure, the electron transfer, and the optical properties after adsorption, in the three gases, the structure of H2S adsorbed by TiO2(101) surface is more stable, the charge transfer is more obvious, and the optical gas sensing property is moreobvious.
作者
岳远霞
杨英
冯庆
朱洪强
YUE Yuanxia12 YANG Ying12，FENG Qing12 ZHU Hongqiang2(1.College of Physicsand Electronics Engineering, Chongqing Normal University, Chongqing 401331? China；
2. Chongqing Key Lab on Optoelectronic Functional Materials, Chongqing 401331 .China)
出处
《功能材料》
EI
CAS
CSCD
北大核心
2018年第6期88-92,共5页
Journal of Functional Materials
基金
国家自然科学基金资助项目(61274126,61106129)
集成光电子学国家重点实验室开放课题资助项目(IOSKL2017KF19)
重庆高校创新团队建设计划资助项目(CXTDX201601016).
