Density Functional Theory Study on the Interaction of O2 Molecule with Cobalt--(6)Pyrrole Clusters
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概要
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We have investigated the interaction between cobalt--(6)pyrrole [Co--(6)Ppy] clusters and O2 molecule, including the adsorption and dissociation of O2 molecule using the density functional theory (DFT) calculations. We found that O2 molecule is adsorbed on Co--(6)Ppy clusters with side-on configuration and the O--O bond length elongated around 10%. The elongation of the O--O bond when O2 is adsorbed on the clusters will weaken the O--O bond and increase the reactivity of the molecule. The calculated dissociation energies of O2 molecule on Co--(6)Ppy clusters span from 0.89 to 1.23 eV. The order of the dissociation energy is affected by the amount of the charge transferred from Co--(6)Ppy clusters to the O2 molecule in the transition state.
- Published by the Japan Society of Applied Physics through the Institute of Pure and Applied Physicsの論文
- 2011-05-25
著者
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Kasai Hideaki
Department Of Applied Physics Faculty Of Engineering Osaka University
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ASPERA Susan
Department of Precision Science & Technology and Applied Physics, Osaka University
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Dipojono Hermawan
Laboratory Of Computational Materials Design Research Group Of Engineering Physics Institut Teknologi Bandung
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Saputro Adhitya
Department of Applied Physics, Graduate School of Engineering, Osaka University, Suita, Osaka 565-0871, Japan
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Dipojono Hermawan
Laboratory of Computational Materials Design, Research Group of Engineering Physics, Institut Teknologi Bandung, Jln. Ganesha 10, Bandung 40132, Indonesia
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Aspera Susan
Department of Applied Physics, Graduate School of Engineering, Osaka University, Suita, Osaka 565-0871, Japan
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