Coadsorption of hydrazine (N2H4) and OH on NiZn surface: A DFT-based study

•Zn impurity enhances adsorption/coadsorption strength and interaction of N2H4OH coadsorption on Ni–Zn based alloys.•Hydrazine interaction with OH is chemical overlap with strong involvement of electrostatic interaction for hydrazine in cis-conformation.•Zn impurity modifies the surface energetic corrugation for Ni–Zn based alloys particularly in cis-N2H4OH coadsorption. We investigated the coadsorption of hydrazine (anti- and cis-N2H4) and hydroxyl (OH) on a Ni–Zn based alloy surface, using density functional theory (DFT) based total energy calculations. We found that the presence of Zn induces trends in N2H4 adsorption strength on sites that can be correlated with ligand-effect. On a surface with adsorbed anti- or cis-N2H4, we observe preferential OH adsorption of the bridge-sites, allowing for direct chemical interaction and subsequent N2H4 dehydrogenation. Stronger surface energetic corrugation is found in OH coadsorption with cis-N2H4 that suggests some involvement of electrostatic interaction as well. [Display omitted]