Is mixed oxide of SnxTi1-xO2 more effective for H2O decomposition? A first principles study

被引：5
作者：
Sahoo, Suman Kalyan [1 ]
Nigam, Sandeep [2 ]
Sarkar, Pranab [1 ]
Majumder, Chiranjib [2 ]
机构：
[1] Visva Bharati, Dept Chem, Santini Ketan 731235, W Bengal, India
[2] Bhabha Atom Res Ctr, Div Chem, Bombay 400085, Maharashtra, India
来源：
CHEMICAL PHYSICS LETTERS | 2015年 / 633卷
关键词：
DENSITY-FUNCTIONAL THEORY; STRUCTURAL-PROPERTIES; ELECTRONIC-PROPERTIES; CATALYTIC-ACTIVITY; METAL-OXIDES; WATER; ADSORPTION; SURFACE; SNO2(110); TIO2;
D O I：
10.1016/j.cplett.2015.05.034
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：
The interaction of water with wide band gap metal oxides has wide ranging applications. Using first principles approach we demonstrate that a mixed oxide of SnxT1-xO2 (x = 0.5) significantly reduces the dissociation barrier of water in comparison to SnO2 and TiO2 surfaces. From the charge distribution at the top layer it is seen that SnxT1-xO2 is more polar, where the charge separation between metal and oxygen atoms is more than SnO2 and TiO2 surfaces. The reason behind higher activity of the mixed surface has been explained by the surface morphology and larger surface charge density at the top layer. (C) 2015 Elsevier B.V. All rights reserved.
引用
收藏
页码：175 / 180
页数：6
相关论文
共 65 条
  • [1] One-step flame synthesis of SnO2/TiO2 composite nanoparticles for photocatalytic applications
    Akurati, KK
    Vital, A
    Hany, R
    Bommer, B
    Graule, T
    Winterer, M
    [J]. INTERNATIONAL JOURNAL OF PHOTOENERGY, 2005, 7 (04) : 153 - 161
  • [2] Unusual Physical and Chemical Properties of Ni in Ce1-xNixO2-y Oxides: Structural Characterization and Catalytic Activity for the Water Gas Shift Reaction
    Barrio, Laura
    Kubacka, Ania
    Zhou, Gong
    Estrella, Michael
    Martinez-Arias, Arturo
    Hanson, Jonathan C.
    Fernandez-Garcia, Marcos
    Rodriguez, Jose A.
    [J]. JOURNAL OF PHYSICAL CHEMISTRY C, 2010, 114 (29) : 12689 - 12697
  • [3] Full-coverage adsorption of water on SnO2(110):: the stabilisation of the molecular species
    Bates, SP
    [J]. SURFACE SCIENCE, 2002, 512 (1-2) : 29 - 36
  • [4] The surface and materials science of tin oxide
    Batzill, M
    Diebold, U
    [J]. PROGRESS IN SURFACE SCIENCE, 2005, 79 (2-4) : 47 - 154
  • [5] Density functional theory study on the structural and electronic properties of low index rutile surfaces for TiO2/SnO2/TiO2 and SnO2/TiO2/SnO2 composite systems
    Beltran, A.
    Andres, J.
    Sambrano, J. R.
    Longo, E.
    [J]. JOURNAL OF PHYSICAL CHEMISTRY A, 2008, 112 (38) : 8943 - 8952
  • [6] PROJECTOR AUGMENTED-WAVE METHOD
    BLOCHL, PE
    [J]. PHYSICAL REVIEW B, 1994, 50 (24): : 17953 - 17979
  • [7] Centeno M.A., 2009, J AM CHEM SOC, V113, P5629
  • [8] Photocatalytic property of TiO2 loaded with SnO2 nanoparticles
    Chai, Seung Yong
    Kim, Young Seok
    Lee, Wan In
    [J]. JOURNAL OF ELECTROCERAMICS, 2006, 17 (2-4) : 323 - 326
  • [9] Structure, electronic, and optical properties of TiO2 atomic clusters: An ab initio study
    Chiodo, Letizia
    Salazar, Martin
    Romero, Aldo H.
    Laricchia, Savio
    Della Sala, Fabio
    Rubio, Angel
    [J]. JOURNAL OF CHEMICAL PHYSICS, 2011, 135 (24)
  • [10] Nanostructured mixed oxides compounds for gas sensing applications
    Comini, E
    Ferroni, M
    Guidi, V
    Faglia, G
    Martinelli, G
    Sberveglieri, G
    [J]. SENSORS AND ACTUATORS B-CHEMICAL, 2002, 84 (01): : 26 - 32
1234567