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.
Highlights
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)
In this work, using density functional theory (DFT) calculations and computational hydrogen electrode (CHE), we have evaluated the catalytic performance of Au–Ag/TiO2 high noble alloys catalysts during water oxidation together with the investigation on roles of Au in such bimetallic cluster via the Au–Ag bimetallic cluster supported on rutile T iO2 (110) models
We used density functional theory to investigate the role of Au metal in Au–Ag high noble alloys catalysts supported on T iO2 on the performance during the oxygen evolution of water oxidation (OER), in which the catalysts are modeled as Au, Ag, and Au–Ag supported on rutile TiO2 (110)
Summary
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). When the material is operated in a visible light range, Au, Ag, and Cu can act as metallic plasmons and trigger localized surface plasmon resonance (LSPR)[24,25]. This energizes the electrons above the Fermi level from the occupied energy levels[26,27]. The positive charges left behind in the separated energy bands of plasmonic metals can be used to drive various oxidation reactions[30]
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