A model for describing the adsorption process of hydrogen on surface of tungsten oxide was proposed based on the first-principle calculations. Multiple factors such as type of active surface, adsorption site and distr...A model for describing the adsorption process of hydrogen on surface of tungsten oxide was proposed based on the first-principle calculations. Multiple factors such as type of active surface, adsorption site and distribution of oxygen vacancies were considered to evaluate the hydrogen adsorption capability of tungsten oxide. The adsorption Gibbs free energies, electronic structures and bonding characteristics under various conditions were examined to reveal the influence of oxygen vacancies on the surface. It is found that the capability of hydrogen adsorption of tungsten oxide can be significantly enhanced by adjusting the oxygen vacancy on the outermost layer of certain active surfaces. The modeling predicts that the surface structure stability and gas adsorption ability of tungsten oxide can be simultaneously improved through the formation of W–H bonds. The proposed strategy for moderating surface provides a new approach to obtain excellent gas-sensitive metal oxide materials.展开更多
基金supported by the National Key Program of Research and Development (2021YFB3501502, 2021YFB3501504)the National Natural Science Foundation of China (51631002, 92163107)the Beijing Natural Science Foundation (2214067)
文摘A model for describing the adsorption process of hydrogen on surface of tungsten oxide was proposed based on the first-principle calculations. Multiple factors such as type of active surface, adsorption site and distribution of oxygen vacancies were considered to evaluate the hydrogen adsorption capability of tungsten oxide. The adsorption Gibbs free energies, electronic structures and bonding characteristics under various conditions were examined to reveal the influence of oxygen vacancies on the surface. It is found that the capability of hydrogen adsorption of tungsten oxide can be significantly enhanced by adjusting the oxygen vacancy on the outermost layer of certain active surfaces. The modeling predicts that the surface structure stability and gas adsorption ability of tungsten oxide can be simultaneously improved through the formation of W–H bonds. The proposed strategy for moderating surface provides a new approach to obtain excellent gas-sensitive metal oxide materials.
