Hydrazine (N2H4) adsorption on Ni(100) – Density functional theory investigation

Density functional study of hydrazine adsorption and its N N bond cleaving on Fe(110) surface

“…Our group has done several theoretical investigations of hydrazine adsorption on transition metals Ni(100) [12], Pt(111) [13], Ni(111) [14], Co(0001), Cu(111), and Pd(111) [15]. It was found that interactions between hydrazine and transition metals are characterized by the repulsive interaction between d-bands of metals with adsorbate states.…”

Density functional study of hydrazine N–N bond cleaving on 3d metal surfaces

“…Most of these studies focus on adsorption process of hydrazine on clean transition metal surfaces such as Cu(111), Cu(100), Cu(110) [21], Ni(100) [22], Pt(111) [23], Ni(111) [24], Co(0001), and Pd(111) [25]. In gas phase, dissociation energy of N-N bond of hydrazine is about 2.96 eV while that of N-H is 3.73 eV [1], so it is expected that N-N bond cleaving is more favorable than N-H bond cleaving.…”

Density functional theory investigations on the catalytic mechanisms of hydrazine decompositions on Ir(111)

“…So far theoretical investigation on the mechanism of hydrazine decomposition on transition metal surfaces is rather scarce. No comprehensive computational study is performed on the mechanism of hydrazine decomposition, except a kinetic analysis of the catalytic decomposition of N 2 H 4 by using the bond-order conservation-Morse potential (BOC-MP) method [20] and a recent density functional theory (DFT) calculation of hydrazine adsorption on Ni(1 0 0) surface [21]. We present here the first theoretical investigation for fundamental understanding of catalytic radical reaction processes of hydrazine decomposition on metal catalysts.…”