First-Principles Study on Hexagonal WO_3 for HCHO Gas Sensing Application
First-Principles Study on Hexagonal WO_3 for HCHO Gas Sensing Application作者机构:Department of Materials Engineering Zhejiang Sci-Tech University Key Laboratory of Advanced Textile Materials and Manufacturing Technology (ATMT) Ministry of Education National Engineering Laboratory for Textile Fiber Materials and Processing Technology (Zhejiang)
出 版 物:《Acta Metallurgica Sinica(English Letters)》 (金属学报(英文版))
年 卷 期:2015年第28卷第6期
页 面:772-780页
核心收录:
学科分类:081704[工学-应用化学] 07[理学] 080202[工学-机械电子工程] 08[工学] 0817[工学-化学工程与技术] 0703[理学-化学] 0802[工学-机械工程] 070301[理学-无机化学]
基 金:financially supported by the ‘‘521 Talents Training Plan’’ in ZSTU the National Natural Science Foundation of China (Nos. 51133006, 51373155) the Training Programs for Excellent Master’s Thesis from ZSTU (Nos. 2013YSPY04,2013YSPY14, and 2013YSPY14)
主 题:Semiconductors Surfaces Crystal structure Electronic structure
摘 要:The adsorption energy, electronic structure, density of states, and electron population for adsorption of HCHO on the hexagonal WO3 (h-WO3) (001) surfaces were investigated by density functional theory calculations. The adsorption energy of HCHO molecule on W and O sites of WO-terminated h-WO3 (001) surface was -0.309 and -0.432 eV compared with the value at -1.936 eV for HCHO molecule on O-terminated h-WO3 (001) surface. According to the calculated results, the adsorption of HCHO on h-WO3 (001) surface was spontaneous with physical adsorption on WO- terminated h-WO3 (001) surface and chemisorption on O-terminated h-WO3 (001) surface. The charge transfer from adsorbed HCHO molecule to WO3 (001) surface was confirmed by the Mulliken population analysis, which suggested the potential application of h-WO3 for HCHO gas detection.