High-Throughput\nScreening Approach for Catalytic Applications\nthrough Regulation of Adsorption Energies via Work Function

Adsorption energy is critical in catalysis, energy storage,\nand\nsensing. Optimal adsorption energy on a catalytic substrate is essential\nas extreme adsorption energy can reduce the reaction efficiency. Building\non our previous research on the influence of work function on adsorption\nenergy (<i>Phys. Chem. Chem. Phys.</i> <b>2024</b>, <i>26</i>, 3525–3530), we examined a range of\ntwo-dimensional semiconductor materials, including black phosphorene,\nboron nitride, and MoS<sub>2</sub>, as supporting substrates for the\nconstruction of silicene–semiconductor heterojunctions. Furthermore,\nwe analyzed how work function changes impact adsorption energy during\nO<sub>2</sub> adsorption and developed a theoretical model to explain\nthis relationship. The model was validated by demonstrating the regulation\nof the catalytic reaction barrier in the oxygen reduction reaction\nand was applied to N<sub>2</sub> adsorption via high-throughput screening.\nOur findings demonstrate that the work function modulates the adsorption\nenergy in van der Waals heterojunctions, enhancing catalytic efficiency.\nThis approach aligns with the Sabatier principle and offers a pathway\nfor optimizing catalysts.