First-principles molecular dynamics simulation of water dissociation on TiO2(110)

被引：162

作者：

Lindan, PJD ^{[1
]}

Harrison, NM ^{[1
]}

Holender, JM ^{[1
]}

Gillan, MJ ^{[1
]}

机构：

[1] UNIV KEELE, DEPT PHYS, KEELE ST5 5BG, STAFFS, ENGLAND

来源：

CHEMICAL PHYSICS LETTERS | 1996年 / 261卷 / 03期

基金：

英国工程与自然科学研究理事会;

关键词：

D O I：

10.1016/0009-2614(96)00934-7

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 performed first-principles molecular dynamics calculations of water adsorption on TiO2 (110). We find that dissociative adsorption occurs at the fivefold-coordinated Ti site resulting in the formation of two types of hydroxyl group. The vibrational spectra calculated from this hydroxylated surface show that a clear stretch frequency is present for only one of these groups, with vibrations from the other hydroxyl broadened due to hydrogen bonding between the two hydroxyl groups.

引用

页码：246 / 252

页数：7

共 36 条

[31] PERDEW JP, 1986, PHYS REV B, V34, P7406, DOI 10.1103/PhysRevB.34.7406
[32] ATOMS, MOLECULES, SOLIDS, AND SURFACES - APPLICATIONS OF THE GENERALIZED GRADIENT APPROXIMATION FOR EXCHANGE AND CORRELATION
PERDEW, JP
CHEVARY, JA
VOSKO, SH
JACKSON, KA
PEDERSON, MR
SINGH, DJ
FIOLHAIS, C
[J]. PHYSICAL REVIEW B, 1992, 46 (11): : 6671 - 6687
[33] Perdew JP, 1996, ACS SYM SER, V629, P453
[34] 1ST-PRINCIPLES CALCULATIONS OF THE ENERGETICS OF STOICHIOMETRIC TIO2 SURFACES
RAMAMOORTHY, M
VANDERBILT, D
KINGSMITH, RD
[J]. PHYSICAL REVIEW B, 1994, 49 (23): : 16721 - 16727
[35] Redhead P.A., 1962, Vacuum, V12, P203, DOI [10.1016/0042-207x(62)90978-8, DOI 10.1016/0042-207X(62)90978-8]
[36] A UNIVERSAL EQUATION OF STATE FOR SOLIDS
VINET, P
FERRANTE, J
SMITH, JR
ROSE, JH
[J]. JOURNAL OF PHYSICS C-SOLID STATE PHYSICS, 1986, 19 (20): : L467 - L473

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