Structure Sensitivity of H2O Adsorption on Graphene-Supported Bi2WO6

Molecular dynamical (MD) simulations were performed to study the structure sensitivity of H2O adsorption on adsorption different Bi2WO6and grapheme-supported Bi2WO6surfaces. Results show that stronger interaction happens between H2O and Bi2WO6(001) than the interactions (between H2O and Bi2WO6(100) and between H2O and Bi2WO6(010)), and O atom of the surface acts as the active site for H2O adsorption. The adsorption modes and locations of H2O on G-Bi2WO6distinct with those on Bi2WO6surfaces. The maximum adsorption amount of H2O on graphene is under 333K and 373K, with the value of 12.0403×10-5mol/m2and 12.0538×10-5mol/m2. The maximum adsorption amount of H2O adsorption on Bi2WO6(100), G-Bi2WO6(100), and G-Bi2WO6(001) is under 303K, 303K, and 333K, with 6.4079×10-5mol/m2, 9.1096×10-5mol/m2, and 11.1917×10-5mol/m2, respectively. Meanwhile, the maximum adsorption amount of H2O adsorption on G-Bi2WO6(010) is under 353K and 373K, with the value of 10.0452×10-5mol/m2and 10.5417×10-5mol/m2. Results point out the optimal catalyst and the most appropriate pressure and temperature for H2O interacting to Bi2WO6and grapheme-supported Bi2WO6.