First-principle investigations of growth and dissolution of nanocrystals in aqueous environments: The influence of impurities (C03)

水环境中纳米晶体生长和溶解的第一性原理研究：杂质（CO3）的影响

• 批准号: 248445909
• 金额: --
• 依托单位: Abteilung Physikalische und Theoretische Chemie
• 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/248445909?language=en
• 关键词: First; principle; investigations; growth; dissolution

First-principles calculations elucidate the influence of defects in aluminium oxide/hydroxides on the interaction with water. After investigating fluoride doping in bulk and on surfaces of different aluminium oxide/hydroxides, we will extend the study to cation-doping of aluminium surfaces and in Al-Keggin-like clusters which serve as building blocks for different polymorphs of alumina oxide/hydroxides. Especially we will focus on doping with Si and Fe to get a deeper understanding of the change of the water interaction with the different oxides. Additionally we will investigate the aggregation behaviour of the Keggin clusters within aqueous solution.

第一性原理计算阐明了氧化铝/氢氧化物中的缺陷对与水的相互作用的影响。在调查氟掺杂在体和不同的氧化铝/氢氧化物的表面上，我们将扩展研究阳离子掺杂的铝表面和铝Keggin样簇，作为不同的多晶型氧化铝/氢氧化物的积木。特别是我们将重点关注Si和Fe的掺杂，以更深入地了解水与不同氧化物相互作用的变化。此外，我们将研究Keggin团簇在水溶液中的聚集行为。