Theoretical studies of solid-liquid interfaces: Molecular interactions at the MgO(001)-water interface

被引：22

作者：

Johnson, MA ^{[1
]}

Stefanovich, EV ^{[1
]}

Truong, TN ^{[1
]}

机构：

[1] Univ Utah, Dept Chem, Henry Eyring Ctr Theoret Chem, Salt Lake City, UT 84112 USA

来源：

JOURNAL OF PHYSICAL CHEMISTRY B | 1998年 / 102卷 / 33期

关键词：

D O I：

10.1021/jp9813995

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：

We have applied a novel theoretical and computational method called CECILIA (combined embedded cluster at the interface with liquid approach) to study adsorption of molecular water on the MgO(001) surface and its interface with water. The MgO(001) surface is modeled by a quantum cluster embedded in a field of pseudopotentials and point charges. The effects of an aqueous environment are included by placing a dielectric continuum in the region above the embedded cluster. Calculated geometry, energetics, and electronic spectra for adsorbed water are in good agreement with available experimental and theoretical data. In particular, many features of the interfacial structure and dynamics (McCarthy, M. I.; Schenter, G. K..; Scamehorn, C. A.; Nicholas, J. B. J. Phys. Chern. 1996, 100, 16989) are well-reproduced in our calculations. These results demonstrate the suitability of the CECILIA model for studying chemical processes at solid-liquid interfaces.

引用

页码：6391 / 6396

页数：6

共 69 条

[1] COMPUTER-SIMULATIONS OF THE DIELECTRIC-PROPERTIES OF WATER - STUDIES OF THE SIMPLE POINT-CHARGE AND TRANSFERABLE INTERMOLECULAR POTENTIAL MODELS [J].

ALPER, HE ;

LEVY, RM .

JOURNAL OF CHEMICAL PHYSICS, 1989, 91 (02) :1242-1251

[2] H2O dissociation at low-coordinated sites on (MgO)(n) clusters, n=4,8 [J].

Anchell, JL ;

Hess, AC .

JOURNAL OF PHYSICAL CHEMISTRY, 1996, 100 (47) :18317-18321

[3] XAFS and bond-valence determination of the structures and compositions of surface functional groups and Pb(II) and Co(II) sorption products on single-crystal alpha-Al2O3 [J].

Bargar, JR ;

Towle, SN ;

Brown, GE ;

Parks, GA .

JOURNAL OF COLLOID AND INTERFACE SCIENCE, 1997, 185 (02) :473-492

[4]

Berendsen H. J. C., 1981, INTERMOLECULAR FORCE

[5]

Boehm H.-P., 1983, CATALYSIS, P39

[6] Monte Carlo molecular modeling studies of hydrated Li-, Na-, and K-smectites: Understanding the role of potassium as a clay swelling inhibitor [J].

Boek, ES ;

Coveney, PV ;

Skipper, NT .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1995, 117 (50) :12608-12617

[7] Ab initio based classical electrostatic potentials for the interaction between molecules and surfaces [J].

ChaconTaylor, MR ;

McCarthy, MI .

JOURNAL OF PHYSICAL CHEMISTRY, 1996, 100 (18) :7610-7616

[8] DEFECTIVE NON-PLANAR SURFACES OF MGO [J].

COLBOURN, EA ;

KENDRICK, J ;

MACKRODT, WC .

SURFACE SCIENCE, 1983, 126 (1-3) :550-557

[9]

COLBOURN EA, 1986, DEFECTS SOLIDS MODER

[10] STRUCTURE OF LIQUIDS AT A SOLID INTERFACE - AN APPLICATION TO THE SWELLING OF CLAY BY WATER [J].

DELVILLE, A .

LANGMUIR, 1992, 8 (07) :1796-1805

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