Department Of Physics

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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
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    Axial distribution of plasma fluctuations, plasma parameters, deposition rate and grain size during copper deposition
    (Taylor and Francis Inc., 2017) Gopikishan, S.; Banerjee, I.; Pathak, Anand; Mahapatra, S. K.
    Floating potential fluctuations, plasma parameters and deposition rate have been investigated as a function of axial distance during deposition of copper in direct current (DC) magnetron sputtering system. Fluctuations were analyzed using phase space, power spectra and amplitude bifurcation plots. It has been observed that the fluctuations are modified from chaotic to ordered state with increase in the axial distance from cathode. Plasma parameters such as electron density (ne), electron temperature (Te) and deposition rate (Dr) were measured and correlated with plasma fluctuations. It was found that more the deposition rate, greater the grain size, higher the electron density, higher the electron temperature and more chaotic the oscillations near the cathode. This observation could be helpful to the thin film technology industry to optimize the required film. ? 2017 Informa UK Limited, trading as Taylor & Francis Group.