Zhang Xiaoliu, Arges Christopher G, Kumar Revati
Department of Chemistry, Louisiana State University, Baton Rouge, Louisiana 70803-1804, United States.
Department of Chemical Engineering, Pennsylvania State University, University Park, Pennsylvania 16802, United States.
J Phys Chem C Nanomater Interfaces. 2023 Jul 27;127(31):15600-15610. doi: 10.1021/acs.jpcc.3c03243. eCollection 2023 Aug 10.
The α-AlO(0001)-water interface is investigated using molecular dynamics (AIMD) simulations. The spectral signatures of the vibrational sum frequency generation (vSFG) spectra of OH stretching mode for water molecules at the interface are related to the interfacial water orientation, hydrogen bond network, and water dissociation process at different water/alumina interfaces. Significant differences are found between alumina surfaces at different hydroxylation levels, namely, Al-terminated and O-terminated α-AlO(0001). By calculating the vibrational sum frequency generation spectrum and its imaginary component from AIMD results, the structure of interfacial waters as well as the termination of alumina slab are related to the spectral signatures of vSFG data.
利用分子动力学（AIMD）模拟研究了α-AlO(0001)-水界面。界面处水分子OH伸缩振动模式的振动和频产生（vSFG）光谱的光谱特征与不同水/氧化铝界面处的界面水取向、氢键网络及水离解过程有关。在不同羟基化水平的氧化铝表面，即铝端和氧端的α-AlO(0001)之间发现了显著差异。通过从AIMD结果计算振动和频产生光谱及其虚部，界面水的结构以及氧化铝板的端基与vSFG数据的光谱特征相关。
