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中文摘要：
二氧化钛-金红石（TiO2）的（110）表面能分解水，同时也是金属氧化物进行光催化反应的典型反应之一,实验水在表面的缺陷位或水量极少时才能发生分解,而以前的计算研究认为，从热力学角度上看，水在理想的完整表面上分解是合理的,
英文摘要：
Density functional theory and pseudopotenffal method were employed to investigate one water molecule decomposition on perfect TiO2 ruffle（110） surface. First we build up a surface, which is large enough to simulate this reaction as under the real condition. Then we put a water molecule on the top of one five-fold-coordinate Ti atom on the surface as the reactant; we put two OH radicals at the corresponding position of the surface as the product. At last we simulate the reaction from the reactant to the product to get the reaction free energy, which is about 15. 562 kJ/mol. This free energy can fit well with the experimental results.
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