Hydrazine adsorption conformations on Ni-M (111) (M:Pt, Pd, Ir, Rh) surfaces - A DFT Study Irwansyah (a*), Mohammad Kemal Agusta (b), Muhammad Haris Mahyuddin (b)
Laboratory of Computational Material Design, Engineering Physics Research Group, Faculty of Industrial Technology, Bandung Institute of Technology (ITB), Jl. Ganesha 10, Bandung, 40132, Indonesia
Abstract
Theoretical investigation of the adsorption of Hydrazine (N2H4) on the surface of a Nickel (Ni)-based alloy catalyst (111) is done using Density Functional Theory (DFT). The Ni alloy catalyst is expected to have better catalytic performance than the pure Nickel in hydrazine adsorption due to the influence of alloying elements. Platinum (Pt), Palladium (Pd), Iridium (Ir), and Rhodium (Rh) elements were selected as alloying elements. Hydrazine adsorption in anti, gauche, and cis conformations are studied to obtain stable adsorption configurations. This paper presents the trend of adsorption energy for each Nickel alloy catalyst system (111) for conformations and site variations.The adsorption strength order is NiIr>NiRh>NiPt>NiPd, with cis conformations as the most stable conformation.
Keywords: Adsorption, Catalyst, Density Functional Theory, Hydrazine
