Abstract
We systematically investigate the mechanisms of water-gas shift reaction (WGSR) on [Rh(EDTA)CO]− complex on the basis of density functional theory calculations. Two different reaction pathways have been considered: One is the synthesis of HCOOH, and the other is the direct formation of H2 from H2O and CO. The former offers new insights into the fundamental direct mechanism for WGSR. In this study, we combine with the energetic span model to study the catalytic activity of different active sites and two different reaction pathways. Our calculation results indicate that the formation of HCOOH mechanism is the energetically favorable pathway for the water-gas shift reaction on [Rh(EDTA)CO]− catalyst. Moreover, the Oc site acts as the most active site for the formation of HCOOH due to the highest value of TOF. NPA charges are calculated to shed further light on the properties leading up to the formation of HCOOH. Our work will be useful for developing the WGSR mechanism and designing better catalysts for WGSR.
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