Computational Investigations of the Water Structure at the α-Al2O3(0001)-Water Interface

被引:6
作者
Zhang, Xiaoliu [1 ]
Arges, Christopher G. G. [2 ]
Kumar, Revati [1 ]
机构
[1] Louisiana State Univ, Dept Chem, Baton Rouge, LA 70803 USA
[2] Penn State Univ, Dept Chem Engn, University Pk, PA 16802 USA
基金
美国国家科学基金会;
关键词
SUM-FREQUENCY GENERATION; MOLECULAR-DYNAMICS; OXIDE SURFACES; DILUTE HOD; ALUMINA; SPECTROSCOPY; PSEUDOPOTENTIALS; SIMULATIONS; ADSORPTION; ORDER;
D O I
10.1021/acs.jpcc.3c03243
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
The & alpha;-Al2O3(0001)-water interfaceis investigated using ab initio molecular dynamics(AIMD) simulations. The spectral signatures of the vibrational sumfrequency generation (vSFG) spectra of OH stretching mode for watermolecules at the interface are related to the interfacial water orientation,hydrogen bond network, and water dissociation process at differentwater/alumina interfaces. Significant differences are found betweenalumina surfaces at different hydroxylation levels, namely, Al-terminatedand O-terminated & alpha;-Al2O3(0001). By calculatingthe vibrational sum frequency generation spectrum and its imaginarycomponent from AIMD results, the structure of interfacial waters aswell as the termination of alumina slab are related to the spectralsignatures of vSFG data.
引用
收藏
页码:15600 / 15610
页数:11
相关论文
共 73 条
  • [1] Gromacs: High performance molecular simulations through multi-level parallelism from laptops to supercomputers
    Abraham, Mark James
    Murtola, Teemu
    Schulz, Roland
    Páll, Szilárd
    Smith, Jeremy C.
    Hess, Berk
    Lindah, Erik
    [J]. SoftwareX, 2015, 1-2 : 19 - 25
  • [2] THE GROTTHUSS MECHANISM
    AGMON, N
    [J]. CHEMICAL PHYSICS LETTERS, 1995, 244 (5-6) : 456 - 462
  • [3] Oxide surfaces as environmental interfaces
    Al-Abadleh, HA
    Grassian, VH
    [J]. SURFACE SCIENCE REPORTS, 2003, 52 (3-4) : 63 - 161
  • [4] Hydrogen bonding and Raman, IR, and 2D-IR spectroscopy of dilute HOD in liquid D2O
    Auer, B.
    Kumar, R.
    Schmidt, J. R.
    Skinner, J. L.
    [J]. PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 2007, 104 (36) : 14215 - 14220
  • [5] IR and Raman spectra of liquid water: Theory and interpretation
    Auer, B. M.
    Skinner, J. L.
    [J]. JOURNAL OF CHEMICAL PHYSICS, 2008, 128 (22)
  • [6] Thermodynamic limit for synthesis of metastable inorganic materials
    Aykol, Muratahan
    Dwaraknath, Shyam S.
    Sun, Wenhao
    Persson, Kristin A.
    [J]. SCIENCE ADVANCES, 2018, 4 (04):
  • [7] QUANTITATIVE-DETERMINATION OF HYDROXYL-GROUPS ON ALUMINA BY IR SPECTROSCOPY
    BAUMGARTEN, E
    WAGNER, R
    LENTESWAGNER, C
    [J]. FRESENIUS ZEITSCHRIFT FUR ANALYTISCHE CHEMIE, 1989, 334 (03): : 246 - 251
  • [8] DENSITY-FUNCTIONAL THERMOCHEMISTRY .1. THE EFFECT OF THE EXCHANGE-ONLY GRADIENT CORRECTION
    BECKE, AD
    [J]. JOURNAL OF CHEMICAL PHYSICS, 1992, 96 (03) : 2155 - 2160
  • [9] MOLECULAR-DYNAMICS WITH COUPLING TO AN EXTERNAL BATH
    BERENDSEN, HJC
    POSTMA, JPM
    VANGUNSTEREN, WF
    DINOLA, A
    HAAK, JR
    [J]. JOURNAL OF CHEMICAL PHYSICS, 1984, 81 (08) : 3684 - 3690
  • [10] Water at Interfaces
    Bjornehohn, E.
    Hansen, Martin H.
    Hodgson, Andrew
    Liu, Li-Min
    Limmer, David T.
    Michaelides, Angelos
    Pedevilla, Philipp
    Rossmeisl, Jan
    Shen, Huaze
    Tocci, Gabriele
    Tyrode, Eric
    Walz, Marie-Madeleine
    Werner, Josephina
    Bluhm, Hendrik
    [J]. CHEMICAL REVIEWS, 2016, 116 (13) : 7698 - 7726