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Unraveling active sites regulation and temperature-dependent thermodynamic mechanism in photothermocatalytic CO_(2) conversion with H_(2)O 被引量:2

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摘要 In the photothermal synergistic catalytic conversion of CO_(2)and H_(2)O,the catalyst harnesses solar energy to accumulate heat,thereby elevating the reaction system’s temperature.The influence of this temperature effect on surface chemical reactions remains an underexplored area.Here the impact of temperature on the surface-level thermodynamic reactions and conversion of CO_(2)with H_(2)O on oxide semiconductors at the atomic scale was investigated using first-principle calculations.
出处 《npj Computational Materials》 CSCD 2024年第1期1908-1918,共11页 计算材料学(英文)
基金 supported by the National Natural Science Foundation of China(52341602) Zhejiang Provincial Natural Science Foundation of China under Grant No.LDT23E06014E06 Zhejiang Provincial Natural Science Foundation of China under Grant No.LQ24E060001 National Key Research and Development Project(2023YFC3710800) Fundamental Research Funds for the Central Universities(2022ZFJH004) funded by the China Scholarship Council.
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