Exploration of 2D catalyst to investigate CO2 reduction pathways computationally using Density Functional Theory based calculations

Abstract

Since the past century, extensive industrialization, power generation, and increased use of vehicles running on petroleum have led to a significant increase in greenhouse emissions. The natural phenomenon of greenhouse gases helps maintain a pleasant temperature suitable for life on earth due to the remissions absorbed by CO2 and H2O in the atmosphere. However, a staggering rise in CO2 emissions has realigned the average global temperatures with an increase of more than 1oC, repercussions of which are being witnessed by several regions across the globe. In this thesis the CO2 reduction pathways have been investigated on the two dimensional (2D) TiB2 monolayer. C1 products like formic acid, methanol, CH4 production is investigated using the Density Functional Theory. The computational approach helps in predicting the performance of the catalyst in different environmental conditions. Density of states (DOS), and charge differences are also investigated to gain knowledge regarding the nature of adsorption at catalytic surface.