First-Principles Study on Hexagonal WO3 for HCHO Gas Sensing Application
来源期刊：Acta Metallurgica Sinica2015年第6期
论文作者：Bo-Lin Tang Guo-Hua Jiang Wen-Xing Chen Jun-Min Wan
文章页码：772 - 780
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 e V compared with the value at-1.936 e V 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 WOterminated 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.
Bo-Lin Tang1,2，Guo-Hua Jiang1,2,3，Wen-Xing Chen1,2,3，Jun-Min Wan1,2
1. Department of Materials Engineering, Zhejiang Sci-Tech University2. Key Laboratory of Advanced Textile Materials and Manufacturing Technology (ATMT), Ministry of Education3. National Engineering Laboratory for Textile Fiber Materials and Processing Technology (Zhejiang)
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 e V compared with the value at-1.936 e V 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 WOterminated 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.
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