Understanding the interface between oxides and metals

被引:32
作者
Catlow, CRA [1 ]
French, SA [1 ]
Sokol, AA [1 ]
Alfredsson, M [1 ]
Bromley, ST [1 ]
机构
[1] UCL Royal Inst Great Britain, Davy Faraday Res Lab, London W1S 4BS, England
关键词
D O I
10.1039/b211661h
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
Computational methods based on DFT are applied to modelling structure and bonding in oxide supported metals. We examined three systems of contemporary interest: Cu/ZnO, Pd,Pt/ZrO2 and bimetallic transition metal clusters on silica supports.
引用
收藏
页码:185 / 203
页数:19
相关论文
共 79 条
  • [1] Modelling of Pd and Pt supported on the {111} and {011} surfaces of cubic-ZrO2
    Alfredsson, M
    Catlow, CRA
    [J]. PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2001, 3 (18) : 4129 - 4140
  • [2] ALFREDSSON M, IN PRESS PHYS CHEM P
  • [3] STRUCTURE AND BEHAVIOR OF RU3(CO)12 SUPPORTED ON INORGANIC OXIDE SURFACES, STUDIES BY EXAFS, INFRARED-SPECTROSCOPY AND TEMPERATURE-PROGRAMMED DECOMPOSITION
    ASAKURA, K
    BANDO, KK
    IWASAWA, Y
    [J]. JOURNAL OF THE CHEMICAL SOCIETY-FARADAY TRANSACTIONS, 1990, 86 (14): : 2645 - 2655
  • [4] Surface and reduction energetics of the CeO2-ZrO2 catalysts
    Balducci, G
    Kaspar, J
    Fornasiero, P
    Graziani, M
    Islam, MS
    [J]. JOURNAL OF PHYSICAL CHEMISTRY B, 1998, 102 (03): : 557 - 561
  • [5] DENSITY-FUNCTIONAL THERMOCHEMISTRY .3. THE ROLE OF EXACT EXCHANGE
    BECKE, AD
    [J]. JOURNAL OF CHEMICAL PHYSICS, 1993, 98 (07) : 5648 - 5652
  • [6] Bimetallic clusters supported on mesoporous silica: the effects of support interactions on cluster morphology
    Bromley, ST
    Sankar, G
    Catlow, CRA
    Thomas, JM
    Maschmeyer, T
    [J]. MICROPOROUS AND MESOPOROUS MATERIALS, 2001, 44 : 395 - 399
  • [7] New insights into the structure of supported bimetallic nanocluster catalysts prepared from carbonylated precursors: a combined density functional theory and EXAFS study
    Bromley, ST
    Sankar, G
    Catlow, CRA
    Maschmeyer, T
    Johnson, BFG
    Thomas, JM
    [J]. CHEMICAL PHYSICS LETTERS, 2001, 340 (5-6) : 524 - 530
  • [8] BROMLEY ST, 2003, IN PRESS J PHYS CH B
  • [9] Synergism between Cu and Zn sites in Cu/Zn catalysts for methanol synthesis
    Chen, HY
    Lau, SP
    Chen, L
    Lin, J
    Huan, CHA
    Tan, KL
    Pan, JS
    [J]. APPLIED SURFACE SCIENCE, 1999, 152 (3-4) : 193 - 199
  • [10] PROMOTION OF METHANOL SYNTHESIS AND THE WATER-GAS SHIFT REACTIONS BY ADSORBED OXYGEN ON SUPPORTED COPPER-CATALYSTS
    CHINCHEN, GC
    SPENCER, MS
    WAUGH, KC
    WHAN, DA
    [J]. JOURNAL OF THE CHEMICAL SOCIETY-FARADAY TRANSACTIONS I, 1987, 83 : 2193 - 2212