First principles investigations of hydrazine adsorption conformations on Ni(111) surface

► Theoretical study of structure and adsorption mechanism of hydrazine on Ni(111) surface. ► Study on stability of various conformation of hydrazine on Ni(111) surface. ► Effect of spin-polarization induced on hydrazine local states on the stability of the bonding. ► Theoretical confirmation of HREELS experiment on hydrazine on Ni(111).