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首页> 外文期刊>The journal of physical chemistry, C. Nanomaterials and interfaces >Role of Coverage and Surface Oxidation Degree in the Adsorption of Acetone on TiO2 (110). A Density Functional Study
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Role of Coverage and Surface Oxidation Degree in the Adsorption of Acetone on TiO2 (110). A Density Functional Study

机译：覆盖率和表面氧化度在丙酮在TiO2上的吸附中的作用（110）。密度泛函研究

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摘要

A systematic study of the adsorption of acetone on a TiO2 (110) surface by means of plane-wave pseudopotential density-functional theory calculations is presented. The relationship between, the binding energy of acetone and the degree of surface coverage (up to 0.5 ML) is established on the basis of a partial reduction of the surface by the incoming acetone molecules. This allows one to explain the observed displacement toward lower temperature of the temperature-programmed desorption (TPD) maximum with increasing acetone loading. Adsorption at the bridge oxygen vacancies on supercell models of the reduced surface shows similar properties to that of regular Ti channel sites, in agreement with experimental data that do not indicate a preferential binding at vacancy sites. A high dependency between the degree of reduction of the surface and the acetone binding energies is found, implying that surface models with an excessive mean number of vacancies per unit cell may result in altered properties of this surface. Models of the oxidized TiO2 (110) surface show that coadsorbed oxygen stabilizes acetone via the formation of acetone/O-adatom complexes that, in contrast to acetone, present a barrier for desorption. This barrier allows one to explain the high temperature feature observed in the TPD spectrum for acetone desorption from the oxidized TiO2 (110) surface.
机译：通过平面波pseudo势密度泛函理论计算，系统研究了丙酮在TiO2（110）表面的吸附。丙酮的结合能与表面覆盖度（最高0.5 ML）之间的关系是基于传入的丙酮分子部分还原表面而建立的。这使人们能够解释随着丙酮载量的增加，所观察到的最大温度程序解吸（TPD）向较低温度的位移。还原表面的超级电池模型上桥氧空位上的吸附显示出与常规Ti通道位点相似的特性，这与实验数据一致，该数据未表明在空位上存在优先结合。发现表面的还原度与丙酮结合能之间存在高度相关性，这意味着每个单位晶胞的平均空位数量过多的表面模型可能会导致该表面的性能发生变化。氧化的TiO2（110）表面的模型表明，共吸附的氧通过形成丙酮/ O-原子复合物来稳定丙酮，而丙酮/ O-原子复合物与丙酮形成对比，为脱附提供了障碍。这一屏障可以解释在TPD光谱中观察到的高温特征，即丙酮从氧化的TiO2（110）表面脱附。

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