Optimization of Hydrogen Evolution Reaction Efficiency: Entropy and External Pressure Effects on High-Density Fish Patch Single-Atom Catalysts

Hydrogen has the blueprint as the next generation energy. Despite the considerable promise of Single atom catalysts (SACs) for hydrogen evolution, it is crucial to address the environmental concerns associated with these catalysts to advance their application in renewable energy technologies. 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 HER. 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 HER 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 HER. At this value, ΔGH2 and ΔGH -0.25369 and -0.25883 eV.