Designing Efficient Single-Atom Alloy Catalysts for Selective C═O Hydrogenation: A First-Principles, Active Learning and Microkinetic Study

Nature of the Active Center for the Oxygen Reduction on Ag-Based Single-Atom Alloy Clusters

“…Numerous silver nanoalloys, including AgPd, AgCu, and AgCo nanoalloys, have been reported in experiments because of their efficient electrocatalytic performance in facilitating the ORR in alkaline fuel cells and batteries. , Density functional theory (DFT) calculations revealed that Mn, Fe, Co, Zr, Mo, and W are particularly effective ORR catalysts when incorporated into Ag 3 M mixed-surface nanoalloys . Single-atom alloys (SAAs) are a new class of single-site alloy catalysts that feature small quantities of isolated metal atoms dispersed within more inert and catalytically selective host metals. , The unique electronic structure of SAA, coupled with the synergistic effect between the doped single atom and the host metal, has the potential to enhance catalytic activity and selectivity in many chemical reactions compared to each counterpart of the catalysts. − These features, including high catalytic activity, exceptional selectivity, and reduced material consumption, position SAA as a promising catalyst candidate for various reactions. ,,− In particular, incorporating isolated atoms such as Ni, Pd, Pt, Co, and Rh into Ag(111) and Au(111) matrices significantly enhances the catalytic performance of SAA catalysts by promoting optimal adsorption configurations for intermediates such as O 2 *, OOH*, O*, and OH* . The Ag-based SAA (AgSAA) cluster functions as an innovative catalyst for the ORR.…”