The article focuses on the rational design of high-performance electrodes and catalysts for hydrogen systems by exploring the adsorption of H-atoms onto transition metal surfaces. The study aims to establish correlations between fundamental material properties and the performance of electrodes and catalysts, specifically for hydrogen evolution. Quantum mechanical modeling data at the DFT level was utilized to investigate the adsorption of H-atoms on stable surfaces of various transition metals. A methodology was proposed to validate the modeling data by comparing it to experimental measurements. The research identified potential descriptors for catalytic activity, including adsorption energy of H-atoms, chemical potentials, and electronegativity. It was observed that simple quantities like first stage electronegativity and a modified second-stage electronegativity could be used as effective descriptors in rational materials design. The article underlines the importance of understanding atomic scale processes, such as H-atom adsorption, in the development of high-performance materials for applications like electrocatalytic systems and fuel cells. By establishing correlations between material properties and function, the study emphasizes the significance of rational materials design in optimizing materials for specific applications.