| 【文章摘要】 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. |