期刊
MATERIALS RESEARCH BULLETIN
卷 107, 期 -, 页码 139-146出版社
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.materresbull.2018.07.020
关键词
Rutile TiO2; Flower-like; H-2 sensing; First-principles
Microstructure and gas sensing properties of partly agglomerating flower-like rutile TiO2 obtained using a one-pot hydrothermal method was investigated. Test results exhibited an excellent sensitivity to H-2 gas and stable reproducibility. Further, we performed a first principles calculation of an established surface model to delve into the sensing mechanism. Adsorbed oxygen preferred to locate upon the Ti-5c, site, while the electronic structure of surface had rather weak changes after hydrogen adsorption. This simulation may pave a new path to further discover the sensing mechanism of rutile TiO2-based gas sensor.
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