Density Functional Theory Studies on the Activation of CO2 at Spinel-Oxide Surfaces

本课题利用密度泛函理论研究了CO2在尖晶石型矿物Fe_3O_4（111）表面的吸附与活化。计算的吸附能和红外振动波数可以观察到，并通过程序升温脱附和红外光谱测量。十二个原子层的模型的反应性将与较薄的膜的反应性进行比较。此外，这些膜的活性关于CO2活化将使用过渡金属原子作为掺杂剂进行修改。此外，将检查由催化相关载体材料如Pt（111）和Au（111）诱导的效应。

This project studies the adsorption and activation of CO2 on the (111) surface of the spinel-type mineral Fe3O4 by virtue of density functional theory. Computed adsorption energies and IR-vibrational wavenumbers can be observed and measured by temperature-programmed desorption and IRAS spectroscopy. The reactivity of a model of twelve atomic layers will be compared with reactivities of thinner films. In addition, the activity of these films regarding CO2 activation will be modified using transition metal atoms as dopants. Furthermore, effects induced by catalytically relevant support materials like Pt(111) and Au(111) will be examined.