研究目的
To study the hydrogen adsorption on O-terminated and WO-terminated surface of WO3 (0 0 1) using first-principle DFT calculations to understand the reduction mechanism.
研究成果
The O-terminated surface has higher reactivity and is easier to reduce by H2, with chemical adsorption occurring at distances less than 0.8 ?, leading to H2O formation and electron transitions that lower energy and increase stability.
研究不足
The study is based on computational simulations and may not fully capture real-world experimental conditions; specific limitations are not explicitly stated in the paper.
1：Experimental Design and Method Selection:
DFT calculations using the CASTEP module with GGA-PBE exchange-correlation functional, cut-off energy of 400 eV, Monkhorst-Pack k-point meshes (8x8x8 for bulk, 4x4x1 for surfaces), convergence criteria for energy and displacement, BFGS algorithm for optimization, and analysis of adsorption energies, charge distribution, and density of states.
2：Sample Selection and Data Sources:
WO3 (0 0 1) surface models with O-terminated and WO-terminated configurations, hydrogen adsorption at various sites.
3：List of Experimental Equipment and Materials:
Computational software CASTEP, no physical equipment mentioned.
4：Experimental Procedures and Operational Workflow:
Structure optimization of surfaces, calculation of adsorption energies using defined formulas, analysis of structural parameters and electronic properties.
5：Data Analysis Methods:
Analysis of adsorption energies, bond lengths, charge distributions, and density of states to determine adsorption types and mechanisms.
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