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Science Bulletin | 二氧化碳电还原路径的温度依赖
通过DFT/MD理论模拟,证明了温度可以影响关键中间物种H/CO在催化剂表面的吸附自由能/扩散趋势,水活度和关键基元反应的动力学,发现降低温度有助于抑制析氢反应,促进C-C偶联和C2H5OH的生成。
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