First-principles DFT insights into the adsorption of hydrazine on bimetallic ?1-NiZn catalyst: Implications for direct hydrazine fuel cells

• Hydrazine binds to the ? 1 -NiZn surfaces via N lone-pair of electrons. more strongly bimetallic catalyst than monometallic Ni and Zn. Stronger hydrazine adsorption is attributed synergistic effects from Bidentate geometries are energetically favourable monodentate ones. We present a systematic first-principles density functional theory study with dispersion corrections (DFT-D3) on experimentally observed (1 1), 0) 0 binary alloy. A direct comparison has been drawn between Zn counterparts understand effect alloy formation. The mechanism characterised through energies, Bader charges, d -band centre model, coordination number active site - which found dictate strength adsorbate–surface interaction. nanocatalyst exhibit higher activity towards activation compared counterparts. Ni-sites NiZn be generally reactive sites, suggested due ?0.13 eV (closer Fermi level), forming energy anti-bonding states interactions. derived surface composition electronic structure modification alloying should provide new possibilities for rational design development low-cost Ni-Zn catalysts fuel cell (DHFC) applications.