Zhang Wenhua, Yang Jinlong, Luo Yi, Monti Susanna, Carravetta Vincenzo
Institute of Chemical Physical Processes, CNR, via Moruzzi 1, 56124 Pisa, Italy.
J Chem Phys. 2008 Aug 14;129(6):064703. doi: 10.1063/1.2955452.
The adsorption of water on perfect TiO(2)(110) surface is studied by quantum molecular dynamics simulation adopting a periodic model formed by five water molecules on a (5 x 1) surface unit cell of a five layer slab of TiO(2). The total simulation time is 3.2 ps. At about 1.3 ps, one water molecule dissociates with the help of other adsorbed waters and surface bridging oxygens. During the remaining 1.9 ps, the waters and OH groups vibrate, but no more dissociation or recombination is observed. By comparing recent experimental O1s photoemission (x-ray photoelectron spectroscopy) spectra of H(2)O/TiO(2)(110) to the computed spectrum of the adsorbate in the configurations supplied by the molecular dynamics simulation, the observed peaks can be attributed to different oxygen species. The proposed assignment of the main spectral features supports the occurrence of partial water dissociation (approximately 20%) also on a perfect TiO(2) surface.
采用周期性模型，通过量子分子动力学模拟研究了水在完美TiO₂(110)表面的吸附情况。该周期性模型由TiO₂五层平板的(5×1)表面晶胞上的五个水分子构成。总模拟时间为3.2皮秒。在约1.3皮秒时，一个水分子在其他吸附水分子和表面桥连氧原子的帮助下发生解离。在剩余的1.9皮秒内，水分子和OH基团振动，但未观察到更多的解离或重组现象。通过将近期H₂O/TiO₂(110)的O1s光发射（X射线光电子能谱）实验光谱与分子动力学模拟提供的吸附质构型的计算光谱进行比较，观察到的峰可归因于不同的氧物种。对主要光谱特征的拟议归属支持了在完美TiO₂表面也发生了部分水的解离（约20%）。
