A periodic DFT study on adsorption of small molecules (CH4, CO, H2O, H2S, NH3) on the WO3 (001) surface-supported Au

Long Lin,Jingtao Huang,Weiyang Yu,Chaozheng He,Hualong Tao,Yonghao Xu,Linghao Zhu,Pengtao Wang,Zhanying Zhang

Table 2. Adsorption energies of different adsorption molecule(Eads in eV), Charge transfer from the WO3(001) surface to the adsorbed molecule (Q in e).

Type of gas Sites EAds (eV) Q Style CH4 O1C −0.57 −0.48 Acceptor CO O1C −0.13 −0.32 Acceptor H2O W5C −0.92 0.17 Donor H2S O1C −0.36 −0.17 Acceptor NH3 W5C −1.04 −0.13 Acceptor