Understanding water structure and reactivity at aluminium oxide surfaces using nonlinear vibra-tional spectroscopy and theory (B01)

使用非线性振动光谱和理论了解氧化铝表面的水结构和反应性（B01）

• 批准号: 248422688
• 金额: --
• 依托单位: Fritz-Haber-Institut der Max-Planck-Gesellschaft (FHI)
• 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/248422688?language=en
• 关键词: Understanding; water; structure; reactivity; aluminium

Corundum-type metal oxide surfaces are ubiquitous. Most of their properties, e.g., their reactivity, proton conductivity and charge, strongly depend on reaction with water. However, understanding how water and oxides interact is challenging: it requires the description of processes that occur over many orders of magnitude in time and space. Here we address this multi-scale challenge both experimentally, by time averaged and ultrafast time resolved surface-sensitive vibrational spectroscopy, and theoretically, by quantum chemistry and molecular dynamics, for two corundum-type oxides, α-Al2O3 and α-Fe2O3, that are isostructural but differ dramatically in bulk electronic structure.

刚玉型金属氧化物表面普遍存在。它们的大部分特性，例如，它们的反应性、质子传导性和电荷强烈地依赖于与水的反应。然而，理解水和氧化物如何相互作用是具有挑战性的：它需要描述在时间和空间上发生的多个数量级的过程。在这里，我们解决这个多尺度的挑战，实验上，通过时间平均和超快时间分辨表面敏感的振动光谱，并在理论上，通过量子化学和分子动力学，两个刚玉型氧化物，α-Al 2 O3和α-Fe 2 O3，这是同构的，但在体电子结构显着不同。