Theoretical study of hydrazine adsorption on Pt(111): Anti or cis?

► First principles DFT calculations of hydrazine adsorption on Pt(111). ► Charge transfer from lone pair orbitals and formation of dative bonding. ► Stability of anti-conformation over gauche-conformation of adsorbed hydrazine. ► Discrepancy between calculation and XPS experiments which favored cis-conformation. ► Understanding cis-conformation energetic stability through orbital re-hybridization cost.