Interaction of water with metal oxide surfaces - Computational studies on thin film models (C02)

水与金属氧化物表面的相互作用 - 薄膜模型的计算研究（C02）

• 批准号: 248445666
• 金额: --
• 依托单位: Arbeitsgruppe Quantenchemie der Festkörper/ Katalyse
• 依托单位国家: 德国
• 项目类别: Collaborative Research Centres
• 财政年份: 2014
• 资助国家: 德国
• 起止时间: 2013-12-31 至 2017-12-31
• 项目状态: 已结题
• 来源: https://gepris.dfg.de/gepris/projekt/248445666?language=en
• 关键词: Interaction; water; metal; oxide; surfaces

The nature of reactivity of metal oxides towards water and corresponding adsorption phenomena on their surfaces will be studied using computational methods. The studies will be performed in close colla-boration with experimental partners. The aim is to understand whether and which changes occur on the atomic level with increasing water loading in well-defined surface models for solid oxides. The influence of defects (e.g. O-vacancies, steps, kinks, etc.) will be investigated. Initially, we will focus on Fe oxide materials and compare them with Al oxides. Density functional theory (DFT) coupled with statistical thermodynamics will be used. The accuracy of DFT results will be critically evaluated.

将使用计算方法研究金属氧化物对水的反应性的性质及其表面上相应的吸附现象。研究将与实验合作伙伴密切合作进行。其目的是了解是否和哪些变化发生在原子水平上的固体氧化物定义明确的表面模型中，随着水负荷的增加。缺陷（例如O空位、台阶、扭结等）的影响将被调查。首先，我们将重点关注氧化铁材料，并将其与氧化铝进行比较。将使用密度泛函理论（DFT）与统计热力学相结合。将严格评估DFT结果的准确性。