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 calculation...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.展开更多
基金financially supported by the ‘‘521 Talents Training Plan’’ in ZSTUthe National Natural Science Foundation of China (Nos. 51133006, 51373155)the Training Programs for Excellent Master’s Thesis from ZSTU (Nos. 2013YSPY04,2013YSPY14, and 2013YSPY14)
文摘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.
