Abstract
Abstract 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, Π cc , Π cc + Π co ( η 4 ), di - σ cc + di - σ co ( η 4 ), and finally di - σ cc + σ o ( η 3 ). According to our calculations, the Π cc + Π co ( η 4 ) 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).
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