Alumina(0001)/Water Interface: Structural Properties and Infrared Spectra from First-Principles Molecular Dynamics Simulations

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• 作者：Patrick Huang ; Tuan Anh Pham ; Giulia Galli ; Eric Schwegler
• 刊名：Journal of Physical Chemistry C
• 出版年：2014
• 出版时间：May 1, 2014
• 年：2014
• 卷：118
• 期：17
• 页码：8944-8951
• 全文大小：338K
• 年卷期：v.118,no.17(May 1, 2014)
• ISSN：1932-7455

文摘

We investigated the atomic structure and infrared spectra of the alumina(0001)/water interface, using first-principles molecular dynamics simulations based on density functional theory within the generalized gradient approximation. The computed structural properties of the interface are in good agreement with the results of synchrotron X-ray experiments. Detailed analyses of the computed infrared spectra revealed two types of water molecules at the hydrophilic oxide/water interface: molecules participating in strong 鈥渋ce-like鈥?hydrogen bonding with the oxide surface and molecules involved in weaker 鈥渓iquid-like鈥?hydrogen bonding. Our results provide a molecular interpretation of the 鈥渋ce-like鈥?and 鈥渓iquid-like鈥?bands observed in sum-frequency vibrational spectroscopy experiments and underscore the significance of strong hydrogen-bonding interactions in determining the orientation of interfacial water molecules.