Theoretical Study on Hydrazine Chemisorption on Transition Metal Surfaces

被引：15

作者：

Agusta, Mohammad Kemal ^{[1
,2
]}

Kasai, Hideaki ^{[1
]}

机构：

[1] Osaka Univ, Grad Sch Engn, Dept Precis Sci & Technol & Appl Phys, Suita, Osaka 5650871, Japan

[2] Inst Teknol Bandung, Res Grp Engn Phys, Lab Computat Mat Design, Bandung 40132, Indonesia

来源：

JOURNAL OF THE PHYSICAL SOCIETY OF JAPAN | 2012年 / 81卷 / 12期

关键词：

hydrazine; adsorption on metal surfaces; first-principles calculation; density functional theory; structural conformations; INITIO MOLECULAR-DYNAMICS; TOTAL-ENERGY CALCULATIONS; AB-INITIO; ADSORPTION; DECOMPOSITION; REACTIVITY; NI(100);

D O I：

10.1143/JPSJ.81.124705

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

Theoretical study on hydrazine adsorption on transition metal surfaces is conducted using the density functional theory. The study is focused on the trend of stability of hydrazine on several transition metal surfaces. The mechanism of the stabilization of conformations is elucidated based on the interaction between frontier orbitals and the d-band which is also used to explain the mechanism of the overall adsorption stability. A model based on perturbative interaction is used to describe the adsorption trend in terms of d-band center and coupling matrix elements. It is found that the interactions are characterized by repulsive interaction of the d-states with adsorbate states. The sp-states are found to be important in overcoming the repulsion and establishing bonding with the surface. Vibrational analysis is used to investigate the nature of adsorption configurations.

引用

页数：9

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