Theoretical study of water-gas shift reaction on the silver nanocluster

A density functional theory study of a water gas shift reaction on Ag(111): potassium effect

“…23,24 However, the study of alkali effect on the Ag metal surface at the atomic level is scarce despite the certain catalytic capacity of silver to the WGSR. 25–28…”

“…23,24 However, the study of alkali effect on the Ag metal surface at the atomic level is scarce despite the certain catalytic capacity of silver to the WGSR. [25][26][27][28] In this work, the pathways of the WGSR are investigated by the DFT method on a clean Ag(111) surface and the corresponding K-promoted surface (K/Ag(111)) to explore the effect of K additive on the mechanism and activity of the WGSR on Ag catalysts. In the light of energetic and electronic effect analysis, the origin of the K effect is revealed and factors like the K-O distance and K coverage affecting the K promotion effect are also clarified.…”