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  • Origin of reactivity diversity of lattice oxygen in titanates

    Author
    Wang, Yun
    Liu, Hongwei
    Zhang, Haimin
    Yao, Xiangdong
    Zhao, Huijun
    Year published
    2011
    Metadata
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    Abstract
    Titanates are an important class of materials for energy conversion, storage and environmental remediation. The lattice oxygen chemical reactivity is critically important for their performance. The chemical reactivity of lattice oxygen is diverse and difficult to be experimentally elucidated. In this regard, the DFT simulations are performed to investigate the reactivity of lattice oxygen via the electronic property calculations. The results demonstrate that the distinctive lattice oxygen atoms possess diversified electronic structures that strongly affect their chemical reactivity. The obtained electronic properties ...
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    Titanates are an important class of materials for energy conversion, storage and environmental remediation. The lattice oxygen chemical reactivity is critically important for their performance. The chemical reactivity of lattice oxygen is diverse and difficult to be experimentally elucidated. In this regard, the DFT simulations are performed to investigate the reactivity of lattice oxygen via the electronic property calculations. The results demonstrate that the distinctive lattice oxygen atoms possess diversified electronic structures that strongly affect their chemical reactivity. The obtained electronic properties of oxygen atoms are determined by their coordination number while the surrounding environment also has subtle influences.
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    Journal Title
    Chemical Physics Letters
    Volume
    511
    Issue
    1-3
    DOI
    https://doi.org/10.1016/j.cplett.2011.06.004
    Subject
    Nanomaterials
    Structural Chemistry and Spectroscopy
    Performance Evaluation; Testing and Simulation of Reliability
    Publication URI
    http://hdl.handle.net/10072/42411
    Collection
    • Journal articles

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