writer：Bolin Tang, Guohua Jiang*, Wenxing Chen, Junmin Wan.
keywords：semiconductors; surfaces; crystal structure; electronic structure
source：期刊
specific source：Acta Metallurgica Sinica (English Letters)
Issue time：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.