Speaker
Description
In order to meet society's needs for drastically enhanced procedures for clean renewable energy, there is an urgent need for reliable and efficient sources. One of the most potent sources of energy for the future is electrocatalytic water splitting, which produces H2 and O2 for use in fuel cells containing hydrogen to create electricity. As a result, a lot of studies are being done on electrocatalytic water splitting, which involves two chemical reactions happening simultaneously: The Hydrogen Evolution Reaction (HER) and indeed the Oxygen Evolution Reaction (OER). The ability of the catalyst employed to conduct water oxidation, also known as the OER process, which is a step in the development of hydrogen synthesis from electrochemical water splitting, is what mostly constrains this progress (OER). Here, we use the first-principles DFT approach as implemented in the Quantum Espresso package to analyze the OER of 2D hGY monolayers with and without embedded transition metals (TM). It is crucial to perform theoretical simulations to understand the relationships between a material's electronic structure and its catalytic activity, which are now being used to forecast and create better catalysts. We believe this to be the first theoretical study describing the OER potential of the hGY monolayer. The 2D hGY has just recently been studied for catechol sensors and hydrogen storage applications. Benzene rings and carbon atoms that have undergone sp hybridization form the C-C networks that make up the 2D structure of hGY. The 2D system's huge surface area and uniform distribution of holes make it particularly stable and distinctive for a wide range of applications. Doping TMDCs using transition metals like (Au, Co, Cr, Pt, Sc) can enhance their performance for OER applications and increase their favorable prospects as compared to pure hGY. O, OH, and OOH were symbolically adsorbed on several transition metals in order to understand the exact OER mechanism. A transition metal's optimum electron transport to hGY is what causes the catalytic activity. As a consequence of the abatement in Gibb's free energy and the local work function caused by this electron transfer, H* interaction as well as adsorption are facilitated at each of the four steps in the traditional OER mechanism, enhancing the performance of the OER. Last but not least, the potential for active sites in hGY via a suitable/pertinent choice of metal dopants brings up new possibilities for specifically optimizing the catalytic activity of this material.
