Effect of γ-Al2O3 substrate on NO2 interaction with supported BaO clusters

被引：24
作者：
Cheng, Lei [1 ]
Ge, Qingfeng [1 ]
机构：
[1] So Illinois Univ, Dept Chem & Biochem, Carbondale, IL 62901 USA
来源：
SURFACE SCIENCE | 2007年 / 601卷 / 12期
关键词：
density functional theory calculations; NOx storage and reduction; substrate effect; barium oxide; gamma-Al2O3;
D O I：
10.1016/j.susc.2007.04.112
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：
BaO oxide is the main storage component of the NO, storage and reduction catalysts. Herein, the interactions between the NO2 molecule and the unsupported as well as gamma-Al2O3 Supported BaO clusters have been studied using the first principle density functional theory calculation. Our results indicated that there is a strong synergetic effect involving both the BaO clusters and the surface of the gamma-Al2O3 substrate toward NO2 adsorption. The interfacial region between the monodispersed BaO cluster and the substrate surface that allows NO2 to bond with the cluster and the surface simultaneously was shown to be optimal for N02 adsorption. (c) 2007 Elsevier B.V. All rights reserved.
引用
收藏
页码：L65 / L68
页数：4
相关论文
共 25 条
  • [1] [Anonymous], 2005, VASP GUIDE
  • [2] PROJECTOR AUGMENTED-WAVE METHOD
    BLOCHL, PE
    [J]. PHYSICAL REVIEW B, 1994, 50 (24): : 17953 - 17979
  • [3] NO and NO2 adsorption on terrace, step, and corner sites of the BaO surface from DFT calculations
    Branda, MM
    Di Valentin, C
    Pacchioni, G
    [J]. JOURNAL OF PHYSICAL CHEMISTRY B, 2004, 108 (15) : 4752 - 4758
  • [4] Broqvist P, 2005, J PHYS CHEM B, V109, P9613, DOI 10.1021/jp0503841
  • [5] Characterization of NOx species adsorbed on BaO:: Experiment and theory
    Broqvist, P
    Grönbeck, H
    Fridell, E
    Panas, I
    [J]. JOURNAL OF PHYSICAL CHEMISTRY B, 2004, 108 (11) : 3523 - 3530
  • [6] NOx storage on BaO(100) surface from first principles:: a two channel scenario
    Broqvist, P
    Panas, I
    Fridell, E
    Persson, H
    [J]. JOURNAL OF PHYSICAL CHEMISTRY B, 2002, 106 (01) : 137 - 145
  • [7] Digne M, 2006, J PHYS CHEM B, V110, P20719, DOI 10.1021/jp061466s
  • [8] Overview of the fundamental reactions and degradation mechanisms of NOx storage/reduction catalysts
    Epling, WS
    Campbell, LE
    Yezerets, A
    Currier, NW
    Parks, JE
    [J]. CATALYSIS REVIEWS-SCIENCE AND ENGINEERING, 2004, 46 (02): : 163 - 245
  • [9] The mechanism for NOx storage
    Fridell, E
    Persson, H
    Westerberg, B
    Olsson, L
    Skoglundh, M
    [J]. CATALYSIS LETTERS, 2000, 66 (1-2) : 71 - 74
  • [10] Fundamental aspects of NOx adsorption on BaO
    Grönbeck, H
    Broqvist, P
    Panas, I
    [J]. SURFACE SCIENCE, 2006, 600 (02) : 403 - 408
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