Coverage-dependent adsorption of nitric oxide (NO) on Cu(100) surface: A DFT investigation with van der Walls force

The adsorption behavior of nitric oxide (NO) on the Cu(100) surface at varying coverage levels is investigated using density functional theory (DFT) with van der Waals corrections. We examine various NO coverages on Cu(100): 0.08 ML, 0.25 ML, 0.5 ML, 0.75 ML, and 1 ML, and observe a notable transition in adsorption site preference, shifting from hollow sites at low coverage to bridge sites at higher coverage. The projected density of states (PDOS) analysis highlights changes in the electronic structure of Cu atoms. The calculated d -band center of the Cu surface shifts as the NO coverage increases, directly correlating with changes in adsorption energy. These findings provide insights into the complex interplay between adsorbate–adsorbate repulsion and surface interaction, offering a more comprehensive understanding of NO adsorption on Cu surfaces. • This study uses DFT to explore NO adsorption on Cu(100) at 0.08–1 ML coverage. • NO adsorption shifts from hollow to bridge sites with increasing coverage. • PDOS analysis shows changes in Cu’s electronic structure linked to adsorption. • This finding improves understanding of NO on Cu and helps optimize NO reduction.