Structure Sensitivity of H₂O Adsorption on Graphene-Supported Bi₂WO₆

Abstract:

Molecular dynamical (MD) simulations were performed to study the structure sensitivity of H₂O adsorption on adsorption different Bi₂WO₆ and grapheme-supported Bi₂WO₆ surfaces. 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-Bi₂WO₆ distinct with those on Bi₂WO₆ surfaces. The maximum adsorption amount of H₂O on graphene is under 333K and 373K, with the value of 12.0403×10^-5mol/m² and 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/m² and 10.5417×10^-5mol/m². Results point out the optimal catalyst and the most appropriate pressure and temperature for H₂O interacting to Bi₂WO₆ and grapheme-supported Bi₂WO₆.

• Periodical: Applied Mechanics and Materials (Volumes 448-453)
• Pages: 123-127
• DOI: https://doi.org/10.4028/www.scientific.net/AMM.448-453.123
• Online since: October 2013
• Authors: Xue Qing Hu, Chen Lin, Liang Xiao Tang, Xun Wei Liu
• Keywords: Adsorption, Bi₂WO₆, Graphene, Molecular Dynamical Simulations

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