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- W2594326503 abstract "The sequential four step dissociation of methane on Ni4 cluster has been investigated using density functional theory. The adsorption of CH4, CHx, C and H are exothermic and Gibbs free energy changes are negative on bare cluster. The dissociation of methane on Ni4 cluster is endothermic and thermodynamically not favorable at standard condition (T = 298 K, P = 1 atm). The dissociation of CHx (x = 1–3) species on bare cluster show higher activation energy barrier than on the hydrogen preadsorbed cluster. The elementary step, CH → C, shows the highest activation energy barrier. Hence CH is the most stable intermediate. The Gibbs free energy changes are negative above 450 K for CH4 → CH3, CH3 → CH2 and CH2 → CH, whereas for CH → C above 550 K at 1 atm. Coke formation is possible above 550 K." @default.
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- W2594326503 date "2017-04-01" @default.
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- W2594326503 title "Dissociation of methane on Ni 4 cluster-A DFT study" @default.
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- W2594326503 doi "https://doi.org/10.1016/j.comptc.2017.02.030" @default.
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