ABINITIO MO STUDY OF ADSORPTION OF CO MOLECULE ON TIO2 SURFACES

被引:47
作者
KOBAYASHI, H
YAMAGUCHI, M
机构
关键词
D O I
10.1016/0039-6028(89)90182-9
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 ;
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页码:466 / 476
页数:11
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共 14 条
[1]   SELF-CONSISTENT MOLECULAR-ORBITAL METHODS .21. SMALL SPLIT-VALENCE BASIS-SETS FOR 1ST-ROW ELEMENTS [J].
BINKLEY, JS ;
POPLE, JA ;
HEHRE, WJ .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1980, 102 (03) :939-947
[2]  
Bond GC, 1983, SPECIALIST PERIODICA, V6, P27
[3]   INTRINSIC DEFECTS OF TIO2(110) - INTERACTION WITH CHEMISORBED O2, H-2, CO, AND CO2 [J].
GOPEL, W ;
ROCKER, G ;
FEIERABEND, R .
PHYSICAL REVIEW B, 1983, 28 (06) :3427-3438
[4]   THE INFLUENCE OF THE CRYSTAL-LATTICE STRUCTURE ON THE CONDUCTION-BAND ENERGY OF OXIDES OF TITANIUM(IV) [J].
GRATZEL, M ;
ROTZINGER, FP .
CHEMICAL PHYSICS LETTERS, 1985, 118 (05) :474-477
[5]   GAUSSIAN BASIS SETS FOR MOLECULAR CALCULATIONS - REPRESENTATION OF 3D ORBITALS IN TRANSITION-METAL ATOMS [J].
HAY, PJ .
JOURNAL OF CHEMICAL PHYSICS, 1977, 66 (10) :4377-4384
[6]   THE VALIDITY OF CLUSTER-MODELS OF LOCALIZED CHARGE-TRANSFER IN SMSI [J].
HENRICH, VE .
JOURNAL OF CATALYSIS, 1984, 88 (02) :519-522
[7]   MOLECULAR-ORBITAL STUDY OF STRONG METAL-SUPPORT INTERACTION BETWEEN PLATINUM AND TITANIUM-DIOXIDE [J].
HORSLEY, JA .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1979, 101 (11) :2870-2874
[8]  
Huzinaga S., 1984, GAUSSIAN BASIS SETS
[9]   ORIGIN OF DEFECT STATES ON THE SURFACE OF TIO2 [J].
MUNNIX, S ;
SCHMEITS, M .
PHYSICAL REVIEW B, 1985, 31 (06) :3369-3371
[10]   ELECTRONIC DENSITIES OF STATES OF DEFECT-FREE TIO2(110) AND TIO2(001) SURFACES [J].
MUNNIX, S ;
SCHMEITS, M .
PHYSICAL REVIEW B, 1983, 28 (12) :7342-7345