Biswas, RathindranathDastider, Saptarshi GhoshAhmed, ImtiazBarua, SourabhMondal, KrishnakantaHaldar, Krishna Kanta2024-01-212024-08-132024-01-212024-08-132023-03-241948718510.1021/acs.jpclett.3c00011http://10.2.3.109/handle/32116/3756Unraveling 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.en-USBinary alloysCopper alloysElectrocatalystsGold alloysHydrogenNanocatalystsBimetallic systemsElectrocatalytic activityElectrochemicalsHydrogen evolution reaction activitiesHydrogen evolution reactionsNanobowlsOrbital interactionOrbitalsTrimetallic]+ catalystSilver alloysArticlehttps://pubs.acs.org/doi/10.1021/acs.jpclett.3c00011