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Hydrogen binding property of Co- and Ni-based organometallic compounds

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Abstract

The binding property of hydrogen on organometallic compounds consisting of Co, and Ni transition metal atoms bound to C m H m rings (m = 4, 5) is studied through density functional theory calculation. CoC m H m and NiC m H m complexes can store up to 3.49 wt% hydrogen with an average binding energy of about 1.3 eV. The adsorption characteristics of hydrogen to organometallic compounds are investigated by analyzing vibrational spectra of CoC4H4(H2) n and NiC4H4(H2) n (n = 0, 1, 2). The kinetic stability of these hydrogen-covered organometallic complexes is assured by analyzing the energy gap between the highest occupied molecular orbitals and the lowest unoccupied molecular orbitals. It is also discussed the application of 18-electron rule in predicting maximum number of hydrogen molecules that could be adsorbed by these organometallic compounds.

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Acknowledgments

This research was supported by National Natural Science Foundation of China (NSAF. Grant No. 10976019, 10676025) and the Funding of State Key Laboratory of Catalysis, Dalian Institute of Chemical Physics, Chinese Academy of Sciences (N-08-06).

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Authors and Affiliations

  1. School of Physical Science and Technology, Sichuan University, 610065, Chengdu, China

    Jing-Hua Guo & Hong Zhang

  2. Research Center of Laser Fusion, China Academy of Engineering Physics, 621900, Mianyang, China

    Wei-Dong Wu

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  1. Jing-Hua Guo
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  2. Wei-Dong Wu
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  3. Hong Zhang
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Correspondence to Hong Zhang.

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Guo, JH., Wu, WD. & Zhang, H. Hydrogen binding property of Co- and Ni-based organometallic compounds. Struct Chem 20, 1107–1113 (2009). https://doi.org/10.1007/s11224-009-9517-x

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  • DOI: https://doi.org/10.1007/s11224-009-9517-x

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