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

尖晶石氧化物表面 CO2 活化的密度泛函理论研究

• 批准号: 426182295
• 负责人: Dr. Joachim Paier
• 金额: --
• 依托单位: Arbeitsgruppe Quantenchemie der Festkörper/ Katalyse
• 依托单位国家: 德国
• 项目类别: Research Grants
• 财政年份: 2019
• 资助国家: 德国
• 起止时间: 2018-12-31 至 2021-12-31
• 项目状态: 已结题
• 来源: https://gepris.dfg.de/gepris/projekt/426182295?language=en
• 关键词: Density; Functional; Theory; Studies; Activation

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.

本项目利用密度泛函理论研究CO2在尖晶石型矿物Fe3O4（111）表面的吸附和活化。计算的吸附能和红外振动波数可以通过程序升温解吸和 IRAS 光谱进行观察和测量。十二个原子层模型的反应性将与更薄的薄膜的反应性进行比较。此外，这些薄膜有关二氧化碳活化的活性将使用过渡金属原子作为掺杂剂进行修改。此外，还将检查催化相关载体材料（如 Pt(111) 和 Au(111)）引起的效应。