A Density Functional Theory Study of the Adsorption of 2-Cyclohexenone on Rh(111)

被引：0

作者：

Ghomari, R. ^{[1
,2
]}

Bouferguene, A. ^{[1
]}

Hoggan, P. E. ^{[3
]}

Mekelleche, S. M. ^{[2
]}

机构：

[1] Univ Alberta, Edmonton, AB T6C 4G9, Canada

[2] Univ Abou Bakr Belkaid, Dept Chem, Tilimsen 13000, Algeria

[3] CNRS, LASMEA, Inst Pascal, LabEx IMobS3,UMR 6602, F-63170 Aubiere, France

来源：

PROCEEDINGS OF MEST 2012: ELECTRONIC STRUCTURE METHODS WITH APPLICATIONS TO EXPERIMENTAL CHEMISTRY | 2014年 / 68卷

关键词：

INITIO MOLECULAR-DYNAMICS; LIQUID-PHASE HYDROGENATION; ALPHA; BETA-UNSATURATED ALDEHYDES; CATALYSTS; CROTONALDEHYDE; TEMPERATURE; TRANSITION; PRESSURE; KINETICS; PT(111);

D O I：

10.1016/B978-0-12-800536-1.00009-5

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 present contribution addresses the adsorption of 2-cyclohexenone on the surface Rh(111). The study was conducted at the Density Functional Theory (DFT) level of approximation as provided in the Vienna Ab-initio Simulation Package (VASP). In the course of our investigation, five adsorption modes of the 2-cyclohexenone are considered, namely Atop, Pi(cc), Pi(cc) + Pi(co) (eta 4), di-sigma(cc) + di-sigma(co) (eta 4), and finally di-sigma(cc) + sigma(o) (773). According to our calculations, the Pi(cc) + 11 (7 adsorption mode, in which the molecule adsorbs parallel to the surface, is found to be the most favored configuration. This study provides an additional detail to the mosaic of elementary processes that will contribute to a better understanding of the hydrogenation mechanism of 2-cyclohexenone on the surface Rh(111).

引用

页码：175 / 190

页数：16

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