Thermodynamic Optimization of Single-Atom Catalysts for Enhanced Oxygen Evolution Reaction: A First-Principles and Entropy-Based Study

The oxygen evolution reaction (OER), a cornerstone of electrochemical energy conversion systems such as water splitting and metal-air batteries, is inherently limited by its sluggish kinetics due to the multistep proton-coupled electron transfer (PCET) mechanism and high activation barriers. Single-atom catalysts (SACs) have emerged as a revolutionary strategy to address the sluggish kinetics of the oxygen evolution reaction (OER). Here, we present a novel design thermodynamically enhanced for optimizing the rate determining stage of the OER. In line with the Second law of thermodynamics we report the findings from a first principle examination of a novel high-density fish patch single-atom catalyst for OER. We employed DMOL3 and MATLAB for the molecular modelling and computation while MATLAB was used to determine the overpotential constant. With a focus on the effect of the entropy on the reaction rate for Hydrogen evolution reaction (HER), the optimum entropy for efficient OER was determine. Applying an external pressure of (0, 0.1333, 0.2667 and 0.4 Pascal) on the system and studying the Gibbs free energy, the study revealed that 0.2667 Pa, is the best position for efficient OER. At this value, ΔGO2 and ΔGO -0. 066993 and -0. 06297 (J)