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

刚玉型金属氧化物表面普遍存在。它们的大多数性质，如反应性、质子电导率和电荷，都强烈依赖于与水的反应。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，我们通过时间平均和超快时间分辨表面敏感振动光谱，以及量子化学和分子动力学，对两种刚玉型氧化物α-Al2O3和α-Fe2O3进行了实验研究，解决了这一多尺度挑战，这两种氧化物是等结构的，但在体电子结构上有很大不同。

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.