Research on the ability to generate electric current of the H/Pd(100) system in a fuel cell

Abstract Hydrogen fuel cells are being explored as a sustainable energy source. To study the electric current produced in the fuel cell, we used density functional theory (DFT) to simulate the adsorption of hydrogen on the Pd(100) surface in a vacuum environment. Our research focuses on the convergence of the initial k-point selection for the palladium (Pd) system with and without hydrogen atoms. We specifically examined the stability of chemical bonds in the model through the hydrogen adsorption sites. Our simulation results demonstrate that the endothermic reaction of hydrogen atoms on the top site of the Pd surface is the primary reason why it is considered the least favorable site compared to the hollow site and bridge site.