基于第一性原理方法,证明了甲醛在In2O3(110)表面可以选择性地转化为CO2.水分解得到的OH物种有利于甲醛脱氢得到CHO,后者不易直接脱氢,其H原子被周围的OH捕获生成CO和H2O.最后,相比较其从表面直接脱附,CO更容易获得一个晶格氧生成CO2.计算结果表明,在没有PdIn合金参与催化的甲醇水蒸气重整反应过程中,In2O3确实扮演着非常重要的角色,进而从理论上证实了甲醇在氧化铟表面选择性生成CO2的实验结果.
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