作者：Bolin Tang, Guohua Jiang*, Wenxing Chen, Junmin Wan.
关键字：semiconductors; surfaces; crystal structure; electronic structure
论文来源：期刊
具体来源：Acta Metallurgica Sinica (English Letters)
发表时间：2015年
 

The adsorption energy, electronic structure, density of states (DOS) and electron population for adsorption of HCHO on the hexagonal WO₃ (h-WO₃) (001) surfaces were investigated by density functional theory (DFT) calculations. The adsorption energy of HCHO molecule on W and O sites of WO-terminated hexagonal WO₃ (001) surface were -0.309 eV 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 hexagonal WO₃ for HCHO gas detection.