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 1. Bulk properties of cubic WO3 in comparison with other calculations.

a/Å Eg/eV This work 3.82 0.65 Yakovkin et al [72] 3.81 0.60 Wijs et al [50] 3.83 0.40 Tian et al [73] 3.82 0.59