First-Principles Investigations of Single Metal Atoms (Sc, Ti, V, Cr, Mn, and Ni) Embedded in Hexagonal Boron Nitride Nanosheets for the Catalysis of CO Oxidation

Abstract

We evaluated isolated transition metal atoms (Sc, Ti, V, Cr, Mn, and Ni) embedded in hexagonal-BN as novel single atom catalysts for CO oxidation. We predicted that embedded Ni atoms should have superior performance for this task. Ti, V, and Mn bind CO2 too strongly and so the reaction will not proceed smoothly. We studied the detailed reaction processes for Sc, Cr, and Ni. The Langmuir–Hinshelwood (LH), Eley–Rideal (ER), and the new termolecular Eley–Rideal (TER) processes for CO oxidation were investigated. Sc was not effective. Cr primarily used the ER process, although the barrier was relatively large at 1.30 eV. Ni was the best of the group, with a 0.44 eV barrier for LH, and a 0.47 eV barrier for TER. Therefore, we predicted that the LH and TER processes could operate at relatively low temperatures between 300 and 500 K.

Single Atoms Anchored in Hexagonal Boron Nitride for Propane Dehydrogenation from First Principles

“…Although h‐BN‐supported single atoms have not been reported experimentally, researchers have computationally examined them for catalytic reactions, such as CO oxidation [13–18] . More interestingly, Zhao and Chen predicted that h‐BN‐supported Mo single atom is a potential catalyst for electrocatalytic N 2 reduction, [19] while Deng et al.…”

“…[11][12] Although h-BN-supported single atoms have not been reported experimentally, researchers have computationally examined them for catalytic reactions, such as CO oxidation. [13][14][15][16][17][18] More interestingly, Zhao and Chen predicted that h-BN-supported Mo single atom is a potential catalyst for electrocatalytic N 2 reduction, [19] while Deng et al suggested that Co embedded in h-BN may be promising for oxygen reduction reaction. [20] One thing to note is that these studies focused on only the B vacancy, but N vacancy has been observed experimentally in h-BN as well.…”

An asymmetric Salamo-based Zn complex supported on Fe3O4 MNPs: a novel heterogeneous nanocatalyst for the silyl protection and deprotection of alcohols under mild conditions

“…[35][36][37][38][39][40] Furthermore, 2D materials have become an important platform to design numerous single-atom catalysts for diverse chemical reactions, such as N 2 reduction, CO 2 reduction, and CO oxidation. [41][42][43][44][45][46][47][48][49][50][51][52] The ease of isolation and separation of the heterogeneous catalysts from the desired organic product and the recyclability and reusability further enhanced the sustainability of the catalysts. [53][54][55][56][57][58][59][60] Moreover, the heterogeneous catalysts not only catalyze the reactions on their own, but also serve as an effective support for the immobilization of active catalysts and facilitate the efficient magnetic separation of the catalysts for their recovery and reusability.…”

Investigation of Interaction of Noble Metals (Cu, Ag, Au, Pt and Ir) with Nanosheets

“…In addition, graphene and graphene-like materials have been used as templates for the synthesis of different noble-metal composites, providing a great performance in electrocatalytic applications, such as carbon dioxide (CO ) reduction and hydrogen evolution reaction [ 12 ]. Numerous computational and experiments were performed to study and evaluate the adsorption characteristics of graphene and graphene-like metals (see, for example, in [ 4 , 10 , 11 , 13 , 14 , 15 , 16 , 17 , 18 , 19 ]), but there are few works in this area that have used mathematical modeling, and new mathematical models are needed to secure the full import of nanotechnology into this area. Therefore, we used mathematical modeling techniques that are necessary to formulate explicit analytical criteria and ideal model behaviour to complement the efforts of experimentalists.…”