IN–SILICO ADSORPTION STUDIES OF ATOMS USING PLANEWAVE DFT

Abstract

With the advent of quantum mechanics, science entered a golden era. An off–shoot of this is the development of computational methods for studying atoms and molecules. The rapid growth of computer technology has further accelerated this. In this project, plane–wave DFT, implemented using Quantum ESPRESSO is used for studying two applications of the adsorption of atoms. The first chapter gives a brief introduction to plane–wave DFT1. The second chapter discusses the first project that is related to corrosion inhibition. It begins with an introduction to corrosion and how to inhibit the process. This is followed by a literature survey on studies related to corrosion. After that, the computational model is discussed, where different corrosion-inhibitors are tested in different environments. The computational model is validated using available experimental data for Cl-rich environment, and then applied to S-rich and O-rich environments in the results and discussions. The trend of corrosion–inhibition potentials of four metal oxides is predicted using the model. The model is also shown as the graphical abstract. The chapter ends with the conclusion. The third chapter goes on to the second project, which is related to removing heavy metal atoms using a natural mineral of iron, goethite. It begins with an introduction to heavy metals and discusses the literature on the different trends reported by various studies regarding the affinity of metal atoms to the goethite slab. After that, the computational model is discussed, followed by the results and discussions which compares the obtained order to various experimental orders, and ends with conclusions. The final chapter summarizes the work, and discusses the future outlook. Thereafter, the appendix is given which contains additional information that will help to reproduce the work. The thesis is concluded with references.