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• W2005641528 abstract "This work presents results on the dissociation of H 2 S over Ni–Mo catalysts suggesting that the presence of surface Mo-atom(s) has a significant impact on both the energetics of the process and the reaction mechanism. The presence of one Mo atom provides an additional energetic advantage of 10.2 kcal/mol overall. While increasing the energetic advantage of the process, the presence of Mo atom also increases the activation barriers by at most 3 kcal/mol. The large exothermic nature of this process combined with the comparatively small activation barriers suggests that the H 2 S dissociation process is a facile process on all of the surfaces studied here. Additionally, analysis was provided to explain the difference in catalytic behavior between a bi-metallic alloy and a bi-metallic sulfide. It was determined that the bi-metallic alloy binds sulfur strongly (>100 kcal/mol) which can be compared with the results of Sun and co-workers [M. Sun, A.E. Nelson, J. Adjaye, Catal. Today 105 (2005) 36] who predict that S adsorption on the metal sulfide phase is not energetically favorable. It is suggested that the sulfide surface does not bind S in an energetically favorable manner because the sulfide surface structure does not possess a binding site that can emulate the hollow site on a metal surface." @default.
• W2005641528 created "2016-06-24" @default.
• W2005641528 creator A5035521547 @default.
• W2005641528 creator A5081426184 @default.
• W2005641528 date "2006-08-01" @default.
• W2005641528 modified "2023-10-16" @default.
• W2005641528 title "Density functional theory study of hydrogen sulfide dissociation on bi-metallic Ni–Mo catalysts" @default.
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• W2005641528 doi "https://doi.org/10.1016/j.susc.2006.06.006" @default.
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