The dissociative adsorption of water on a model catalyst formed by a Au₅ cluster attached to the Fe-terminated (0001) surface of hematite (α-Fe₂O₃) was investigated within the density functional theory including an on-site Coulomb term (DFT + U). A flattened 2D-like structure was employed as supported gold particle. On clean hematite, the water molecule interacts with its O atom directly bound to a surface Fe ion. Conversely, in the most stable adsorption mode on Au₅/hematite, it adsorbs in a multi-coordinated fashion at the metal-oxide interface and with one H atom oriented downward. Regarding the dissociative process, the isolated Au₅ particle has a poor performance to activate one of the OH bonds (H₂O → OH + H). However, when supported on hematite it becomes very active, having an activation barrier of only 0.09 eV. This process is even more favorable than on clean hematite. Thus, a very reactive site emerges at the metal-support interface. In this distinctive site, the water molecule is able to adsorb in a configuration (H-down) wherein one OH bond is strongly activated. An adsorbate-induced modification on the way that the flattened Au₅ is anchored to the surface was observed, accompanied with changes in Au charges.

的水在由金形成的模型催化剂的解离吸附₅附连到赤铁矿中的Fe基封端的（0001）面簇（的α-Fe ₂ ö ₃）中的溶液密度泛函理论包括一个现场库仑术语内调查（ DFT + U）。采用扁平的二维样结构作为负载金颗粒。在干净的赤铁矿上，水分子与其直接结合在表面Fe离子上的O原子相互作用。相反，在Au ₅ /赤铁矿上最稳定的吸附模式下，它以多配位方式吸附在金属-氧化物界面上，并且一个H原子朝下。关于离解过程，分离出的Au ₅颗粒具有很差的活化O的性能。H键（H ₂ O→OH + H）。但是，当负载在赤铁矿上时，它变得非常活跃，其激活势垒仅为0.09 eV。这个过程甚至比在干净的赤铁矿上更有利。因此，在金属-载体界面处出现了非常活泼的部位。在这个独特的位置，水分子能够以一种构型（H-向下）吸附，其中一个O H键被强烈激活。观察到以扁平化的Au ₅锚定到表面的方式发生的吸附物诱导的修饰，同时伴随着Au电荷的变化。