Yu Ying, Huang Dongfenga, Wang Daxi. Quantum Chemistry Study of the Adsorption of Benzene on Platinum and its Solvent Effect[J]. Chinese Journal of Chemical Physics , 2005, 18(3): 336-340. doi: 10.1088/1674-0068/18/3/336-340
Citation: Yu Ying, Huang Dongfenga, Wang Daxi. Quantum Chemistry Study of the Adsorption of Benzene on Platinum and its Solvent Effect[J]. Chinese Journal of Chemical Physics , 2005, 18(3): 336-340. doi: 10.1088/1674-0068/18/3/336-340

Quantum Chemistry Study of the Adsorption of Benzene on Platinum and its Solvent Effect

doi: 10.1088/1674-0068/18/3/336-340
Funds:  Project supported by the National Basic Research Program of China (973 Program)(G2000026407).
  • Received Date: 2004-03-19
  • 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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    沈阳化工大学材料科学与工程学院 沈阳 110142

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Quantum Chemistry Study of the Adsorption of Benzene on Platinum and its Solvent Effect

doi: 10.1088/1674-0068/18/3/336-340
Funds:  Project supported by the National Basic Research Program of China (973 Program)(G2000026407).

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.

Yu Ying, Huang Dongfenga, Wang Daxi. Quantum Chemistry Study of the Adsorption of Benzene on Platinum and its Solvent Effect[J]. Chinese Journal of Chemical Physics , 2005, 18(3): 336-340. doi: 10.1088/1674-0068/18/3/336-340
Citation: Yu Ying, Huang Dongfenga, Wang Daxi. Quantum Chemistry Study of the Adsorption of Benzene on Platinum and its Solvent Effect[J]. Chinese Journal of Chemical Physics , 2005, 18(3): 336-340. doi: 10.1088/1674-0068/18/3/336-340

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