loading page

Hydrogen Diffusion and Adsorption on WO3 (001) based on First Principles Calculation
  • +2
  • Pingguo Jiang,
  • Xiangbiao Yu,
  • Yiyu Xiao,
  • Su Zhao,
  • Wangjun Peng
Pingguo Jiang
JiangXi University of Science and Technology
Author Profile
Xiangbiao Yu
JiangXi University of Science and Technology
Author Profile
Yiyu Xiao
JiangXi University of Science and Technology
Author Profile
Su Zhao
Shanghai Dianji University
Author Profile
Wangjun Peng
Shanghai Dianji University
Author Profile

Abstract

Hydrogen reduction of tungsten oxide is currently the most widely applied ultrafine tungsten powder production process. The process has the advantage of short, pollution free and simple production equipment. But it is difficult to effectively control the morphology and particle size of the tungsten powder because of lacking in-depth understanding of the dynamic mechanism of the process. The first-principles calculations are carried out to explore the diffusion and internal adsorption of hydrogen on the WO-terminated surface of WO3 based on the density functional theory. The results show that hydrogen can diffuse from the WO terminal surface to the inside of WO3, the activation energy of diffusion is 46.682 Kcal/mol. It’s preferable for hydrogen to diffuse from the surface to the inside than diffuse within the WO3 lattice. The adsorption energy of hydrogen on the WO termination surface of WO3 is 15.093 Kcal/mol, the adsorption energy of hydrogen inside the WO termination surface of WO3 is 14.116 Kcal/mol, which means the hydrogen is easier to adsorb inside the WO3 lattice.

Peer review status:IN REVISION

27 Nov 2021Submitted to International Journal of Quantum Chemistry
06 Dec 2021Assigned to Editor
06 Dec 2021Submission Checks Completed
21 Dec 2021Reviewer(s) Assigned
21 Dec 2021Review(s) Completed, Editorial Evaluation Pending
21 Dec 2021Editorial Decision: Revise Minor
09 Jan 20221st Revision Received