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- W3148657978 abstract "In this work, I have utilized computational methods in order to study various properties of 2Dmaterials. I have used Quantum Chemical Softwares such as Quantum Espresso and VASPwhich are based on first-principles DFT calculations in order to simulate the system andfind the optimized structures and finally compute various physical parameters.In the first part of the thesis, I have studied 6 different kinds of 2D materials which has notbeen experimentally exfoliated till now. I studied superconductivity in these materials and wasable to find one High Tc 2D superconductor with a Tc value of 27K. We calculated various otherphysical parameters in order to determine the nature of superconductivity and was able to findhuge electron-phonon interactions in the Eliashberg Functions. While searching through someexotic properties in the materials I was also able to find one material (SC2) to showcase chargedensity wave.In the second part of my thesis, I have studied patched bimetallic surfaces as catalytic materialsfor facillitating H₂ dissocsociation. We have considered a heterogenous catalyst composedof Pt and Ni where the Ni atoms ocuppy the top sites of a Pt(111) surface in Hexagonal andRectangular patches. These heterogenous catalysts show higher cataytic activity than both of theparent material. The H2 molecule is weakly π bonded to the Ni patches . The metal-hydrogenbond is also very weak making it really easy for the H atom to break off after the dissocationprocess. Overall, our results suggest that the unique chemistry is related to the weaker bondingbetween adsorbates and the Ni patched Pt surface which makes it a better catalytic materialthan either Pt or Ni." @default.
- W3148657978 created "2021-04-13" @default.
- W3148657978 creator A5069565647 @default.
- W3148657978 date "2018-04-01" @default.
- W3148657978 modified "2023-09-24" @default.
- W3148657978 title "Computational Methods applied indifferent areas of Material Science" @default.
- W3148657978 hasPublicationYear "2018" @default.
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