Computational Methods applied in different areas of Material Science

Kumari, Simran (2018) Computational Methods applied in different areas of Material Science. Masters thesis, Indian Institute of Science Education and Research Kolkata.

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Abstract

In this work, I have utilized computational methods in order to study various properties of 2D materials. I have used Quantum Chemical Softwares such as Quantum Espresso and VASP which are based on first-principles DFT calculations in order to simulate the system and find 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 not been experimentally exfoliated till now. I studied superconductivity in these materials and was able to find one High Tc 2D superconductor with a Tc value of 27K. We calculated various other physical parameters in order to determine the nature of superconductivity and was able to find huge electron-phonon interactions in the Eliashberg Functions. While searching through some exotic properties in the materials I was also able to find one material (SC2) to showcase charge density wave. In the second part of my thesis, I have studied patched bimetallic surfaces as catalytic materials for facillitating H₂ dissocsociation. We have considered a heterogenous catalyst composed of Pt and Ni where the Ni atoms ocuppy the top sites of a Pt(111) surface in Hexagonal and Rectangular patches. These heterogenous catalysts show higher cataytic activity than both of the parent material. The H2 molecule is weakly π bonded to the Ni patches . The metal-hydrogen bond is also very weak making it really easy for the H atom to break off after the dissocation process. Overall, our results suggest that the unique chemistry is related to the weaker bonding between adsorbates and the Ni patched Pt surface which makes it a better catalytic material than either Pt or Ni.

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