Unraveling the electrocatalytic activity of the 2D transition metal dichalcogenides towards hydrogen evolution reactions

Abstract

This thesis presents a comprehensive computational investigation into the hydrogen evolution reaction (HER) on the surfaces of two-dimensional (2D) monolayer transition metal dichalcogenides (TMDs) and Janus TMDs. The work aims to understand the structural properties, electronic properties, and electrocatalytic performance toward sustainable hydrogen production. The first chapter introduces the fundamental principles of electrocatalysis, emphasizing the significance of HER in the context of clean energy technologies. Special attention is given to 2D single layer TMDs as emerging non-noble metal electrocatalysts. The chapter highlights their unique structural and electronic features, such as tunable band gaps and active edge sites, that make them highly promising candidates for HER catalysis. The second chapter details the computational methodologies employed in the study. A detailed discussion is provided on both the periodic and non-periodic quantum mechanical (QM) approaches based on hybrid density functional theory (DFT) methods. The chapter also covers the theoretical foundations of DFT.