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Abstract
The analysis via density functional theory was employed to understand high photocatalytic activity found on the Au–Ag high-noble alloys catalysts supported on rutile TiO2 during the oxygen evolution of water oxidation reaction (OER). It was indicated that the most thermodynamically stable location of the Au–Ag bimetal-support interface is the bridging row oxygen vacancy site. On the active region of the Au–Ag catalyst, the Au site is the most active for OER catalyzing the reaction with an overpotential of 0.60 V. Whereas the photocatalytic activity of other active sites follows the trend of Au > Ag > Ti. This finding evident from the projected density of states revealed the formation of the trap state that reduces the band gap of the catalyst promoting activity. In addition, the Bader charge analysis revealed the electron relocation from Ag to Au to be the reason behind the activity of the bimetallic that exceeds its monometallic counterparts.
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1 Chulalongkorn University, High-Performance Computing Unit (CECC-HCU), Center of Excellence on Catalysis and Catalytic Reaction Engineering (CECC), Bangkok, Thailand (GRID:grid.7922.e) (ISNI:0000 0001 0244 7875); Chulalongkorn University, Center of Excellence on Catalysis and Catalytic Reaction Engineering (CECC), Bangkok, Thailand (GRID:grid.7922.e) (ISNI:0000 0001 0244 7875)
2 Henan University, National & Local Joint Engineering Research Center for Applied Technology of Hybrid Nanomaterials, Kaifeng, China (GRID:grid.256922.8) (ISNI:0000 0000 9139 560X)
3 Chulalongkorn University, High-Performance Computing Unit (CECC-HCU), Center of Excellence on Catalysis and Catalytic Reaction Engineering (CECC), Bangkok, Thailand (GRID:grid.7922.e) (ISNI:0000 0001 0244 7875); Chulalongkorn University, Center of Excellence on Catalysis and Catalytic Reaction Engineering (CECC), Bangkok, Thailand (GRID:grid.7922.e) (ISNI:0000 0001 0244 7875); Rittiruam Research Group, Bangkok, Thailand (GRID:grid.7922.e)
4 Chulalongkorn University, High-Performance Computing Unit (CECC-HCU), Center of Excellence on Catalysis and Catalytic Reaction Engineering (CECC), Bangkok, Thailand (GRID:grid.7922.e) (ISNI:0000 0001 0244 7875); Chulalongkorn University, Center of Excellence on Catalysis and Catalytic Reaction Engineering (CECC), Bangkok, Thailand (GRID:grid.7922.e) (ISNI:0000 0001 0244 7875); Saelee Research Group, Bangkok, Thailand (GRID:grid.7922.e)
5 University of São Paulo, São Carlos Institute of Chemistry, São Carlos, Brazil (GRID:grid.11899.38) (ISNI:0000 0004 1937 0722)
6 Chulalongkorn University, Center of Excellence on Catalysis and Catalytic Reaction Engineering (CECC), Bangkok, Thailand (GRID:grid.7922.e) (ISNI:0000 0001 0244 7875)