Study of the adsorption, electronic structure and bonding of C2H4 on the FeNi(111) surface

被引：5
|
作者：
Simonetti, S. [1 ,2 ]
Brizuela, G.
Juan, A.
机构：
[1] Univ Nacl Sur, Dept Fis, RA-8000 Bahia Blanca, Buenos Aires, Argentina
[2] Univ Tecnol Nacl, RA-8000 Bahia Blanca, Buenos Aires, Argentina
来源：
APPLIED SURFACE SCIENCE | 2010年 / 256卷 / 21期
关键词：
Alloy; Iron; Nickel; Carburization; Modelling studies; FE-NI ALLOYS; CARBON DEPOSITION; IRON-NICKEL; ETHYLENE; ACETYLENE; HYDROGEN; COMPRESSION; NI(110); METHANE;
D O I：
10.1016/j.apsusc.2010.04.035
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
The adsorption of C2H4 on the FeNi(1 1 1) alloy surface has been studied by ASED-MO tight binding calculations. The C2H4 molecule presents its most stable geometry with the C=C bond axis parallel to the surface along the [1, -1, 0] direction, bonded on top Fe atom and bonded along a Fe-Fe bridge site. As a consequence, the strength of the local Fe-Fe bond decreases between 37 and 62% of its original bulk value. This bond weakening is mainly due to the new C-Fe interactions however no Fe3C carbide formation is evidenced on surface. The Fe-Ni and Ni-Ni superficial bonds are only slightly modified. (C) 2010 Elsevier B.V. All rights reserved.
引用
收藏
页码：6459 / 6465
页数：7
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