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Abstract
采用基于第一性原理的密度泛函理论和周期平板模型,研究了甲醛在以桥氧为端面的CeO2（111）稳定表面上的吸附行为.通过对不同覆盖度,不同吸附位的甲醛吸附构型、吸附能及电子态密度的分析发现,甲醛在CeO2（111）表面存在化学吸附与物理吸附两种情况.化学吸附结构中甲醛的碳、氧原子分别与表面的氧、铈原子发生相互作用,形成CH2O2物种;吸附能随着覆盖度的增加而减小.与自由甲醛分子相比,物理吸附的甲醛构型变化不大,其吸附能较小.利用CNEB（climbing nudged elastic band）方法计算了甲醛在CeO2（111）表面的初步解离反应活化能（约1.71eV）,远高于甲醛脱附能垒,这与甲醛在清洁CeO2（111）表面程序升温脱附实验中产物主要为甲醛的结果相一致.
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