| 苯与铂化学吸附作用及其溶剂效应的量子化学研究 |
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Quantum Chemistry Study of the Adsorption of Benzene on Platinum and its Solvent Effect |
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| Authors: | Yu Ying Huang Dongfenga Wang Daxi |
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| Abstract: | The chemical adsorption of Benzene on Pt under the effect of water has been full optimally computed with density functional B3LYP/LanL2DZ from Gaussian 98(A.9 version). The result showed the adsorption of benzene on Pt is a spontaneous process. The adsorption energies are -149.6535 and -202.1635 kJ/mol respectively in two cases, without water and in water. The adsorption energy is decreased in water solvent and the effect of water solvent is shown. The transition state of the transfer Pt on benzene was found by QST2 computation, and corresponding transfer active energies are 61.2537 and 70.8356 kJ/mol without water and in water respectively. |
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| Keywords: | Benzene Pt Chemical adsorption Solvent effect |
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