Hydrazine (N2H4) adsorption on Ni(1 0 0) - Density functional theory investigation

• Main Authors: Agusta, Mohammad Kemal, David, Melanie Y., Nakanishi, Hiroshi, Kasai, Hideaki
• Format: text
• Published: Animo Repository 2010
• Subjects: Hydrazine—Absorption and adsorption; Nickel; Density functionals; Physics
• Online Access: https://animorepository.dlsu.edu.ph/faculty_research/6774
• Institution: De La Salle University

A theoretical study on the structure and adsorption mechanism of hydrazine (N2H4) on Ni(1 0 0) are presented. The hydrazine molecule was found to adsorb on the surface through one of its nitrogen atom in its anti-conformation. The charge transfer from hydrazine lone pair orbitals played a key role in the formation of the bonding. The mechanism involved in the bonding was found to reduce the necessity of hyper-conjugation interaction, that reduces the gauche effect found in hydrazine at the gas-phase. Upon adsorption to the surface, the reduced interaction resulted in the promotion of a more favored conformation through its anti-conformation.