Details

Autor(en) / Beteiligte

• Tang, Bo-Lin
• Jiang, Guo-Hua
• Chen, Wen-Xing
• Wan, Jun-Min

Titel

First-Principles Study on Hexagonal WO3 for HCHO Gas Sensing Application

Ist Teil von

• Acta metallurgica sinica : English letters, 2015-06, Vol.28 (6), p.772-780

Ort / Verlag

Beijing: The Chinese Society for Metals

Erscheinungsjahr

2015

Quelle

Alma/SFX Local Collection

Beschreibungen/Notizen

• 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.