A bonding study of CO-benzene co-adsorption on Rh(111)

被引：3
|
作者：
Jasen, Paula V. [1 ]
Gonzalez, Estela A. [1 ]
Brizuela, Graciela [1 ]
Juan, Alfredo [1 ]
机构：
[1] Univ Nacl Sur, Dept Fis, RA-8000 Bahia Blanca, Buenos Aires, Argentina
来源：
JOURNAL OF MOLECULAR CATALYSIS A-CHEMICAL | 2010年 / 323卷 / 1-2期
关键词：
DFT; Benzene; Co-adsorption; Electronic structure; CARBON-MONOXIDE; COADSORBED BENZENE; SURFACE-STRUCTURE; MOLECULAR-STRUCTURE; ADSORPTION; CHEMISORPTION; PD(111); LEED; SYMMETRY; RU(001);
D O I：
10.1016/j.molcata.2010.02.031
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 co-adsorption of carbon monoxide and benzene on Rh(1 1 1) has been studied using density functional calculations. We used the ordered p(3 x 30) surface unit cell for the study. Besides, a comparison of the co-adsorption with CO and benzene two-dimensional networks is also given. The hydrogen of the benzene ring presents a bonding angle of 26 degrees. The electronic structure reveals that the CO does not interact with benzene. Regarding the bonding, the Rh-Rh overlap population decreases 36.7% after co-adsorption, which is almost, the same decrease after CO adsorption. The CO-benzene interaction is very weak and a small H-benzene-C-CO OP of 0.001 is detected. (C) 2010 Elsevier B.V. All rights reserved.
引用
收藏
页码：23 / 27
页数：5
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