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THEORETICAL INVESTIGATION OF O2 AND H2O CO-ADSORPTION ON CumCon(m+n=2∼7) CLUSTERS

Author

Listed:
  • PEIYING HUO

    (School of Mathematics and Physics, Jiangsu University of Science and Technology, Zhenjiang 212003, P. R. China)

  • XIURONG ZHANG

    (School of Mathematics and Physics, Jiangsu University of Science and Technology, Zhenjiang 212003, P. R. China)

  • ZHICHENG YU

    (School of Mathematics and Physics, Jiangsu University of Science and Technology, Zhenjiang 212003, P. R. China)

  • KUN GAO

    (#x2020;School of Materials Science and Engineering, Jiangsu University of Science and Technology, Zhenjiang 212003, P. R. China)

Abstract

A theoretical study was carried out of CumCon-O2-H2O (2≤m+n≤7) clusters using density functional method. The results indicate that O2 and H2O molecules are adsorbed at top sites. The presence of H2O promotes more charge transfer to anti-bonding orbitals of O2 molecules which can lead to the elongation of O–O bond. And the effect of charge transfer suggests the occurrence of chemisorption. Comparison between CumCon-O2 and CumCon-O2-H2O, PDOS are also discussed.

Suggested Citation

  • Peiying Huo & Xiurong Zhang & Zhicheng Yu & Kun Gao, 2019. "THEORETICAL INVESTIGATION OF O2 AND H2O CO-ADSORPTION ON CumCon(m+n=2∼7) CLUSTERS," Surface Review and Letters (SRL), World Scientific Publishing Co. Pte. Ltd., vol. 26(09), pages 1-10, November.
    • Handle: RePEc:wsi:srlxxx:v:26:y:2019:i:09:n:s0218625x19500641
    DOI: 10.1142/S0218625X19500641
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    Keywords

    O2 and H2O co-adsorption; structures and electronic properties; density functional theory;
    All these keywords.

    JEL classification:

    • O2 - Economic Development, Innovation, Technological Change, and Growth - - Development Planning and Policy

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