Department Of Physics

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    Thermophysical Assessments on Self-Assembled Tellurium Nanostructures
    (American Chemical Society, 2023-09-01T00:00:00) Sudheer, Manjima; Rani, Pinki; Patole, Shashikant P.; Alegaonkar, Prashant S.
    Thermal properties of self-assembled nanostructures are of great importance to explain the structural phase transformation phenomenon. We report on the thermophysical assessments on tellurium nanostructures (TeN) that have been prepared using a facile wet-chemical technique by admixing precursor sodium telluride (Na2TeO3) and sodium molybdate (Na2MoO4) catalysts in hydrazine hydrate solution and heated at 120 �C, over 5-7 h. The extracted products (interval: 0.5 h) were subjected to a number of spectro-microscopic techniques including thermal measurements. Under identical growth conditions, the morphology of TeN was found to be transformed from Te nanotube (TT) to Te nanoflake (TF) at 6 h. Analysis revealed that Mo participated actively during 6 h of growth time, thereby making bonds with oxygen and the Te host lattice. At the vicinity of the phase transformation, Mo acquired an interstitial position in the hexagonal motif due to enhancement in catalytic efficiency that led to the formation of MoO2- moieties, which transiently reacted with host lattices resulting in surface charging of the tubes. This, in turn, created the coalescing effect with neighboring colloidal tubes through the van der Waals interaction. Thermal properties such as thermal conductivity, effusivity, diffusivity, and specific heat studied for TeN showed prominent surface effects. The increased surface area and enhanced amount of polycrystallinity resulted in unprecedently low thermal properties of TF due to severe phonon confinement. � 2023 American Chemical Society.
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    Unraveling the Role of Orbital Interaction in the Electrochemical HER of the Trimetallic AgAuCu Nanobowl Catalyst
    (American Chemical Society, 2023-03-24T00:00:00) Biswas, Rathindranath; Dastider, Saptarshi Ghosh; Ahmed, Imtiaz; Barua, Sourabh; Mondal, Krishnakanta; Haldar, Krishna Kanta
    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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    Ab Initio Modeling of the ZnO-Cu(111) Interface
    (American Chemical Society, 2021-12-31T00:00:00) Mondal, Krishnakanta; Megha; Banerjee, Arup; Fortunelli, Alessandro; Walter, Michael; Moseler, Michael
    The morphology at the catalytically active interfacial site of ZnO/Cu in the commercial ZnO/Cu/Al2O3 catalyst for CO2 hydrogenation to methanol is still an open question. In the present study, we employ ab initio density functional theory based methods to gain insight into the structure of the ZnO-Cu interface by investigating the morphology of supported ZnO nano-ribbons at the interface with the Cu(111) surface in the presence of hydrogen and water molecules. We find that the stabilities of free-standing ZnO nano-ribbons get enhanced when they are supported on the Cu(111) surface. These supported nano-ribbons are further stabilized by the adsorption of hydrogen atoms on the top of O atoms of the nano-ribbons. Interestingly, the hydrogenated nano-ribbons are found to be equally stable and they appear to be an array of independent chains of ZnOH motifs, suggesting that the hydrogenated nano-ribbons are structurally fluxional. The edge of these fluxional nano-ribbons is stabilized via a triangular reconstruction with a basic composition of Zn6O7H7 in the presence of water molecules. Such a triangular structure gets further stabilized when it is attached to a bulk-like part of the ZnO/Cu(111) system. Furthermore, we find that the triangular reconstruction is energetically favorable even at the methanol synthesis conditions. Therefore, we propose that, under methanol synthesis conditions, the motif Zn6O7H7 represents a stable form at the interface between the bulk-like part of ZnO and the Cu(111) surface in the ZnO/Cu/Al2O3 based commercial catalyst. � 2021 American Chemical Society