Effect of Hydrogen on O2 Adsorption and Dissociation on a TiO2 Anatase (001) Surface

Authors

  • Liangliang Liu,

    1. Department of Physics ,Wuhan University, Wuhan 430072 (P. R. China)
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  • Prof. Zhu Wang,

    1. Department of Physics ,Wuhan University, Wuhan 430072 (P. R. China)
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  • Prof. Chunxu Pan,

    1. Department of Physics ,Wuhan University, Wuhan 430072 (P. R. China)
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  • Prof. Wei Xiao,

    Corresponding author
    1. Department of Physics ,Wuhan University, Wuhan 430072 (P. R. China)
    2. State Nuclear Power Research Institute, Beijing 100029 (P. R. China)
    3. Division of WCU Multiscale Mechanical Design, School of Mechanical and Aerospace Engineering, Seoul National University, Seoul 151-744 (Republic of Korea)
    • Department of Physics ,Wuhan University, Wuhan 430072 (P. R. China)
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  • Prof. Kyeongjae Cho 

    1. Division of WCU Multiscale Mechanical Design, School of Mechanical and Aerospace Engineering, Seoul National University, Seoul 151-744 (Republic of Korea)
    2. Department of Materials Science and Engineering and Department of Physics, The University of Texas at Dallas, Richardson, Texas 75080 (USA)
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Abstract

The effect of hydrogen on the adsorption and dissociation of the oxygen molecule on a TiO2 anatase (001) surface is studied by first-principles calculations coupled with the nudged elastic band (NEB) method. Hydrogen adatoms on the surface can increase the absolute value of the adsorption energy of the oxygen molecule. A single H adatom on an anatase (001) surface can lower dramatically the dissociation barrier of the oxygen molecule. The adsorption energy of an O2 molecule is high enough to break the O[DOUBLE BOND]O bond. The system energy is lowered after dissociation. If two H adatoms are together on the surface, an oxygen molecule can be also strongly adsorbed, and the adsorption energy is high enough to break the O[DOUBLE BOND]O bond. However, the system energy increases after dissociation. Because dissociation of the oxygen molecule on a hydrogenated anatase (001) surface is more efficient, and the oxygen adatoms on the anatase surface can be used to oxidize other adsorbed toxic small gas molecules, hydrogenated anatase is a promising catalyst candidate.

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