Quantum chemical study of water adsorption at the NaCl(100) surface

被引：31
|
作者：
Jug, K
Geudtner, G
机构：
[1] Theoretische Chemie, Universität Hannover, 30167 Hannover
来源：
SURFACE SCIENCE | 1997年 / 371卷 / 01期
关键词：
ab initio quantum chemical methods and calculations; adsorption kinetics; water;
D O I：
10.1016/S0039-6028(96)00980-6
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：
SINDO1 calculations are performed to study the adsorption of water molecules at the NaCl(100) surface. A cluster of appropriate surface- and layer-size serves to simulate the bulk. Submonolayer and monolayer coverages are studied. The adsorption structure and adsorption energy are determined. The results obtained agree with conclusions from experiments.
引用
收藏
页码：95 / 99
页数：5
相关论文
共 50 条
  • [41] Molecular dynamics study of water adsorption structures on the MgO(100) surface
    Jug, Karl
    Heidberg, Bettina
    Bredow, Thomas
    JOURNAL OF PHYSICAL CHEMISTRY C, 2007, 111 (18): : 6846 - 6851
  • [42] Quantum Chemical Study of Hydrogen Abstraction from a Diamond (100) Surface
    Rong Chuiqing
    Li Yanxin
    Song Qingfeng
    ACTA PHYSICO-CHIMICA SINICA, 1996, 12 (01) : 29 - 33
  • [43] Quantum ab initio study of acetylene adsorption on NaCl(100) .2. Excited states and photochemistry
    Allouche, A
    JOURNAL OF PHYSICAL CHEMISTRY, 1996, 100 (45): : 17915 - 17922
  • [44] Adsorption geometry of OH adsorbed at F centers on a NaCl(100) surface
    Phys Rev B, 19 (13115):
  • [45] Adsorption geometry of OH adsorbed at F centers on a NaCl(100) surface
    Malaske, U
    Pfnur, H
    Bassler, M
    Weiss, M
    Umbach, E
    PHYSICAL REVIEW B, 1996, 53 (19): : 13115 - 13120
  • [46] Adsorption of PTCDA on NaCl(100) and KCl(100)
    Aldahhak, H.
    Schmidt, W. G.
    Rauls, E.
    SURFACE SCIENCE, 2013, 617 : 242 - 248
  • [47] A density functional theoretical study on the chemical adsorption of benzene on Au(100) surface
    Cao, MJ
    Chen, WK
    Liu, SH
    Xu, Y
    Li, JQ
    ACTA PHYSICO-CHIMICA SINICA, 2006, 22 (01) : 11 - 15
  • [48] Adsorption of water on stepped Si(100) surface
    Salman, SA
    Katircioglu, S
    SURFACE SCIENCE, 1998, 416 (1-2) : 9 - 16
  • [49] Adsorption of water on NaCl
    Ewing, GE
    Peters, SJ
    SURFACE REVIEW AND LETTERS, 1997, 4 (04) : 757 - 770
  • [50] 2-DIMENSIONAL WATER CONDENSATION ON THE NACL(100) SURFACE
    FOLSCH, S
    STOCK, A
    HENZLER, M
    SURFACE SCIENCE, 1992, 264 (1-2) : 65 - 72
12345