Unraveling the Role of Orbital Interaction in the Electrochemical HER of the Trimetallic AgAuCu Nanobowl Catalyst
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Date
2023-03-24T00:00:00
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Publisher
American Chemical Society
Abstract
Unraveling the origins of the electrocatalytic activity of composite nanomaterials is crucial but inherently challenging. Here, we present a comprehensive investigation of the influence of different orbitals� interaction in the AuAgCu nanobowl model electrocatalyst during the hydrogen evolution reaction (HER). According to our theoretical study, AgAuCu exhibits a lower energy barrier than AgAu and AgCu bimetallic systems for the HER, suggesting that the trimetallic AgAuCu system interacts optimally with H*, resulting in the most efficient HER catalyst. As we delve deeper into the HER activity of AgAuCu, it was observed that the presence of Cu allows Au to adsorb the H* intermediate through the hybridization of s orbitals of hydrogen and s, dx2-y2, and dz2 orbitals of Au. Such orbital interaction was not present in the cases of AgAu and AgCu bimetallic systems, and as a result, these bimetallic systems exhibit lower HER activities. � 2023 American Chemical Society.
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Keywords
Binary alloys, Copper alloys, Electrocatalysts, Gold alloys, Hydrogen, Nanocatalysts, Bimetallic systems, Electrocatalytic activity, Electrochemicals, Hydrogen evolution reaction activities, Hydrogen evolution reactions, Nanobowls, Orbital interaction, Orbitals, Trimetallic, ]+ catalyst, Silver alloys