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• W2014680963 abstract "The C−N bond cleavage for the relative large molecule of methylamine on Cu(1111), Ag(111), Au(111), Ni(111), Rh(111), Pd(111), Pt(111), and Mo(100) has been systemically studied using the DFT-GGA method; the reaction energy changes and the activation energies were obtained. The calculated results show that the activation energy of C−N bond cleavage decreases as the metal element goes up and to the left across the periodic table, which is in general agreement with the experimental observation. Moreover, it was found that the steric effect should be considered for the metals with high activity and small radius such as Ni, which is much different from the case for the small molecule decomposition in which the steric effect may be ignored. The linear relationships between the activation energies and electronic properties (d-band center) are presented. It is expected that such a rule can be used to predict the reactivity of metal for other dissociative adsorption systems." @default.
• W2014680963 created "2016-06-24" @default.
• W2014680963 creator A5013508325 @default.
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• W2014680963 date "2006-07-01" @default.
• W2014680963 modified "2023-10-17" @default.
• W2014680963 title "A Systematic Density Functional Theory Study of the C−N Bond Cleavage of Methylamine on Metals" @default.
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• W2014680963 doi "https://doi.org/10.1021/jp062975x" @default.
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