A first-principles study of reaction mechanism over carbon decorated oxygen-deficient TiO2 supported Pd catalyst in direct synthesis of H2O2

doi:10.1016/j.cjche.2020.11.016

Abstract

Abstract: The choice of support is one of the most significant components in the direct synthesis of H₂O₂. Aiming to improvement of activity and selectivity of H₂O₂ on Pd/TiO₂ surface, we systematically investigated the important elementary steps on Pd/TiO₂-Vo@C, Pd/TiO₂-Vo, Pd/TiO₂-2Vo, Pd/TiO₂, and Pd/C using the first-principles calculations. The Bader charge analysis and charge density difference of O2 adsorption elucidate the relationship between the electronic distribution and chemisorption energy. The effective barrier analysis further enables to quantitatively estimate the reactivity of H₂O₂ and H₂O. We demonstrate unambiguously that the selectivity of H₂O formation is boosted as the oxygen vacancy concentration raised. Moreover, the introduction of C into a TiO₂ with appropriate oxygen vacancies can slightly reduce the effective barrier for H₂O₂ formation and increase the effective barrier for H₂O formation leading to a higher activity and selectivity of H₂O₂ formation. Our finding suggests that carbon-doped oxygen vacancy TiO₂ supported Pd is potential alternative catalyst compared with the Pd/TiO₂.

Key words: Direct synthesis of H₂O₂, DFT, Supported Pd-catalysts, TiO₂-support, Carbon-doped, Oxygen vacancies

摘要： The choice of support is one of the most significant components in the direct synthesis of H₂O₂. Aiming to improvement of activity and selectivity of H₂O₂ on Pd/TiO₂ surface, we systematically investigated the important elementary steps on Pd/TiO₂-Vo@C, Pd/TiO₂-Vo, Pd/TiO₂-2Vo, Pd/TiO₂, and Pd/C using the first-principles calculations. The Bader charge analysis and charge density difference of O2 adsorption elucidate the relationship between the electronic distribution and chemisorption energy. The effective barrier analysis further enables to quantitatively estimate the reactivity of H₂O₂ and H₂O. We demonstrate unambiguously that the selectivity of H₂O formation is boosted as the oxygen vacancy concentration raised. Moreover, the introduction of C into a TiO₂ with appropriate oxygen vacancies can slightly reduce the effective barrier for H₂O₂ formation and increase the effective barrier for H₂O formation leading to a higher activity and selectivity of H₂O₂ formation. Our finding suggests that carbon-doped oxygen vacancy TiO₂ supported Pd is potential alternative catalyst compared with the Pd/TiO₂.

关键词: Direct synthesis of H₂O₂, DFT, Supported Pd-catalysts, TiO₂-support, Carbon-doped, Oxygen vacancies

Zihao Yao, Jinyan Zhao, Chenxia Zhao, Shengwei Deng, Guilin Zhuang, Xing Zhong, Zhongzhe Wei, Yang Li, Shibin Wang, Jianguo Wang. A first-principles study of reaction mechanism over carbon decorated oxygen-deficient TiO₂ supported Pd catalyst in direct synthesis of H₂O₂[J]. Chinese Journal of Chemical Engineering, 2021, 29(3): 126-134.

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A first-principles study of reaction mechanism over carbon decorated oxygen-deficient TiO₂ supported Pd catalyst in direct synthesis of H₂O₂

A first-principles study of reaction mechanism over carbon decorated oxygen-deficient TiO₂ supported Pd catalyst in direct synthesis of H₂O₂

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