Nitrogen coordinated silicon-doped graphene as a potential alternative metal-free catalyst for CO oxidation

A DFT study on the possibility of using a single Cu atom incorporated nitrogen‐doped graphene as a promising and highly active catalyst for oxidation of CO

“…Based on previous studies, there are three accepted reaction mechanisms for the oxidation of CO molecule by O 2 , namely, the Langmuir–Hinshelwood (LH), Eley–Rideal (ER) and termolecular Eley–Rideal (TER) mechanisms. In the LH mechanism, CO and O 2 molecules are first coadsorbed over the active site of catalyst, and then a peroxo‐type OOCO intermediate is formed and finally a CO 2 and an activated oxygen atom (O*) are obtained.…”

“…For example, an earlier experimental study by Yoo and coworkers has proposed that small Pt nanoparticles supported on graphene can act as a high active electrocatalyst for methanol oxidation reaction . Although the interaction between perfect graphene and deposited metal atoms is weak due to its π‐conjugated structure, however, a number of theoretical studies have shown that chemical doping of graphene with foreign atoms can remarkably improve the dispersion of metal atoms and hence enhance their catalytic activity . For instance, it has been theoretically reported that chemically‐doped graphene with a single metal (Fe, Cu, Ni, and Ti) or nonmetal (Si, Al, and P) atom exhibits an exceptional catalytic activity for low‐temperature oxidation of CO molecule.…”

Graphene-Based Heterogeneous Catalysis: Role of Graphene

“…The catalyst synthesized showed high activity and selectivity for the oxidation of benzene to phenol. From a first-principle study, Si atoms anchored by four surrounding N atoms in the graphene matrix also showed good thermal stabilities in the molecular dynamics simulations and predicted to function as an efficient catalyst for CO oxidation [93]. The use of anchor atoms introduces another degree of freedom in the design of graphene-supported catalysts, which giving rise to different ratios of metal to nitrogen when nitrogen atoms are used [92,94], and possibly modulating the catalytic performance [94].…”

CO oxidization catalyzed by B, N, and their co-doped fullerenes: a first-principles investigation

“…34 In addition, B, N, P, and Si-doped graphene also shows superior reactivities for catalyzing CO oxidizations. [35][36][37][38][39] Despite the great progress that has been made in the search for heteroatom doped carbon nanostructure catalysts, studies providing detailed reaction paths are still highly desired to give deeper insights into the catalytic origin, aiming to help researchers design high-performance and durable metal free catalysts. To the best of our knowledge, comparative theoretical studies on the catalytic properties of B, N and their co-doped C 60 are limited and there are no detailed studies on the catalytic properties of the corresponding oxides of doped C 60, which are the by-products of the pioneering CO oxidizations.…”