Kamal C, Stenberg Nader, Walle Lars Erik, Ragazzon Davide, Borg Anne, Uvdal Per, Skorodumova Natalia V, Odelius Michael, Sandell Anders
Department of Physics, Stockholm University, AlbaNova University Center, SE-106 91 Stockholm, Sweden.
Theory and Simulations Laboratory, HRDS, Raja Ramanna Centre for Advanced Technology, Indore-452013, India.
Phys Rev Lett. 2021 Jan 8;126(1):016102. doi: 10.1103/PhysRevLett.126.016102.
Using x-ray photoelectron spectroscopy of the oxygen 1s core level, the ratio between intact (D_{2}O) and dissociated (OD) water in the hydrated stoichiometric TiO_{2}(110) surface is determined at varying coverage and temperature. In the submonolayer regime, both the D_{2}O∶OD ratio and the core-level binding energy of D_{2}O (ΔBE) decrease with temperature. The observed variations in ΔBE are shown with density functional theory to be governed crucially and solely by the local hydrogen bonding environment, revealing a generally applicable classification and details about adsorption motifs.
利用氧1s芯能级的X射线光电子能谱，在不同的覆盖度和温度下测定了化学计量比的水合TiO₂(110)表面上完整的（D₂O）和离解的（OD）水之间的比例。在亚单层区域，D₂O∶OD比例和D₂O的芯能级结合能（ΔBE）均随温度降低。密度泛函理论表明，观察到的ΔBE变化主要且仅由局部氢键环境决定，揭示了一种普遍适用的分类方法以及有关吸附模式的细节。
