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- W2952393028 abstract "The mechanisms of dinitrogen reduction to hydrazine by four dihydrogen molecules and a Zr2Pt2, I, cluster have been extensively studied at the density functional level. It was shown that the reaction starts from the coordination of the N2 molecule to the Zr centers of I. The resulting complex, Zr2Pt2(μ-1,2-N2), II, activates four dihydrogen molecules and produces the (μ-1-H)2ZrPt(μ-1,2-N2H4)PtZr(μ-1-H)2, X complex. The activation barriers corresponding to the first, second, third, and fourth H2 molecules are predicted to be ΔH = 7.0 (ΔG = 15.6), 10.6 (19.3), 18.3 (27.4), and 25.8 (34.6) kcal/mol, respectively. The calculated dissociation energy of the hydrazine molecule from the product X is 19.2 (6.5) kcal/mol. The entire reaction Zr2Pt2 + N2 + 4H2 → (μ-1-H)2ZrPt2Zr(μ-1-H)2 + N2H4 is found to be exothermic by 52.6 (21.7) kcal/mol and proceed via a 25.8 (34.6) kcal/mol rate-determining barrier corresponding to the activation of the fourth H2 molecule. The dinitrogen reduction to hydrazine by four dihydrogen molecules and a Zr2Pt2 cluster is predicted to be feasible at the modern experimental conditions." @default.
- W2952393028 created "2019-06-27" @default.
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- W2952393028 date "2004-06-10" @default.
- W2952393028 modified "2023-10-11" @default.
- W2952393028 title "Theoretical Prediction of a New Dinitrogen Reduction Process: Utilization of Four Dihydrogen Molecules and a Zr<sub>2</sub>Pt<sub>2</sub> Cluster" @default.
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- W2952393028 doi "https://doi.org/10.1021/jp0482767" @default.
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