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

College

College of Science

Department/Unit

Physics

Document Type

Article

Source Title

Surface Science

Volume

604

First Page

245

Last Page

251

Publication Date

2010

Abstract

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.

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Disciplines

Physics

Keywords

Hydrazine—Absorption and adsorption; Nickel; Density functionals

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