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- W2387365846 abstract "Density functional theory calculations were carried out to investigate heterogeneous reduction mechanisms of NO on the surface of char by using a simplified char model with armchair configuration.Both intermediate stable species and transition state geometries were optimized at B3LYP/3-21G* calculation level,and their single-point energies were calculated at B3LYP/6-31G(d)level.Two different reaction pathways were obtained for heterogeneous reactions between NO molecules and char model with armchair configuration,which corresponded to the two differ-ent mechanisms proposed.The highest energy barriers were 128.8,kJ/mol for the reaction of surface nitrogen species with one NO molecule,and 141.1,kJ/mol for the recombination of two surface nitrogen species.The overall reactions are exothermic reactions,which are in agreement with the experiment results.Rate constants for intermediate reac-tions were calculated by transition state theory and fitted to 2-parameter Arrhenius expressions.The rate constants of rate-determining steps for pathway 1 and pathway 2 are 6.12×109 and 1.50×1011 at 1 473 K respectively." @default.
- W2387365846 created "2016-06-24" @default.
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- W2387365846 date "2011-01-01" @default.
- W2387365846 modified "2023-09-26" @default.
- W2387365846 title "A Quantum Chemistry Study of Heterogeneous Reduction Mechanisms of NO on the Surface of Char During Pulverized Coal Reburning" @default.
- W2387365846 hasPublicationYear "2011" @default.
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