Elucidating the alkene hydrogenation reaction based on cotton textile reduced graphene oxide under the influence of external electric field: Illustration of new noble method

Abstract

The hydrogenation reaction of alkene is one of the most used industrial chemical process for various materials of daily life and energy consumption. This is a heterogeneous reaction and traditionally carried out by metallic catalysis. However, these conventional catalytic hydrogenations of alkene suffer from various setbacks such as catalyst poisoning, less recyclability and are environmentally unfriendly. Therefore, in recent years, researchers have been trying to develop the alternatives to metal catalysis hydrogenation of alkene. Heterogeneous catalysis under the external electric field is considered the future of green catalysis. In this paper, we report a comprehensive investigation dealing with the theoretical basis for simulating the phenomenon of heterogeneous catalysis, on a molecular level, under an external electric field. The illustration of the prospect as well as the effects of the mostly used catalytic systems, reduced graphene oxide, under the influence of external electric fields is provided. Moreover, a noble method of alkene hydrogenation reaction based on cotton textile reduced graphene oxide (CT-RGO) under the influence of an external electric field is introduced. The corresponding theoretical investigation was carried out within the framework of the density functional theory (DFT) method using first-principles calculations. The study has been carried out by elucidating DFT calculations for three different proposed catalytic systems, namely without electricity, with electricity and with an external electric field of 2 milli-Atomic unit. The obtained results indicate that adsorption energy of H2 on the CT-RGO surface is significantly higher when the electric field is applied along the bond axis, suggesting thereby that hydrogenation of alkene can be induced with CT-RGO catalyst support under external electric fields. The obtained results shed light on the effect of the external electricity field on the graphene-hydrogen complex, the activation energy of graphene radicals to achieve the transition states as well as the adsorption of the hydrogen atoms over the graphene surface. Altogether, the theoretical results presented herein suggested that the proposed catalytic system holds promise for facilitating the alkene hydrogenation under external electric fields.