Mostafa Fazli
Department of Chemistry, Semnan University, Semnan, Iran.
[ 1 ] - The formate and redox mechanisms of water-gas shift reaction on the surface of Ag: A nanocluster model based on DFT study
Two different possible mechanisms of water gas shift reaction including formate and redox mechanisms on the Ag5 cluster were investigated using DFT computations. All the elementary steps involved in both mechanisms were considered. It was observed that dissociation of H2Oads and OHads, as well as formation of CO2(ads), required activation e...
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