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    請使用永久網址來引用或連結此文件: https://irlib.pccu.edu.tw/handle/987654321/21092


    題名: Density Functional Studies of the Adsorption and Dissociation of CO(2) Molecule on Fe(111) Surface
    作者: Chen, HL (Chen, Hui-Lung)
    Chen, HT (Chen, Hsin-Tsung)
    Ho, JJ (Ho, Jia-Jen)
    貢獻者: 化學系
    關鍵詞: METHYL RADICAL RECOMBINATION
    GENERALIZED GRADIENT APPROXIMATION
    TOTAL-ENERGY CALCULATIONS
    RATE-CONSTANT
    BASIS-SET
    AMMONIA-SYNTHESIS`
    AB-INITIO
    LOOSENESS
    TRANSITION-STATE-THEORY
    AUGMENTED-WAVE METHOD
    日期: 2010-01
    上傳時間: 2011-12-15 13:31:42 (UTC+8)
    摘要: Spin-polarized density functional theory calculation was carried out to characterize file adsorption and dissociation of CO(2) molecule on the Fe(111) surface. It was shown that the barriers for the stepwise CO(2) dissociation reaction, CO(2(g)) -> C((a)) + 2O((a)), are 21.73 kcal/mol (for OC-O bond activation) and 23.87 kcal/mol (for C-O bond activation), and the entire process is 35.73 kcal/mol exothermic. The rate constants for the dissociative adsorption of CO, have been predicted with variational RRKM theory, and the predicted rate constants, k(CO2) (in units of cm(3) molecule(-1) s(-1)), can be represented by the equations 2.12 x 10(-8)T(-0.842) exp(-0.258kcal mo1(-1)/RT)at T = 100-1000 K. To gain insights into high catalytic activity of the Fe(111) surface, the interaction nature between adsorbate and substrate is also analyzed by the detailed electronic analysis.
    顯示於類別:[Department of Chemistry & Graduate Institute of Applied Chemistry ] journal articles

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