Synergic effects between boron and nitrogen atoms in BN-codoped C_59−nBN_nfullerenes (n= 1–3) for metal-free reduction of greenhouse N₂O gas

Abstract

The synergic effects between B and N atoms make C57BN2 and C56BN3 highly active catalysts for reduction of greenhouse N2O gas.

Fullerenes, carbon nanotubes and graphene as tetrel bond donors and acceptors of electrophiles

“…It is worth noting that when the carbon atoms are replaced by elements such as N and B, for example, the character of the MESP surface changes in such a way that the surfaces of N and B progressively become more electrophilic. This specific feature has been discussed by Esrafili and coworkers 90 for C 59 B, C 58 BN, C 57 BN 2 and C 56 BN 3 , in which the uniformity of charge density distribution observed on the electrostatic surface of the C 60 is distorted by the substitutions. The N-doped C 60 fullerene was shown to be a potential cathode catalyst for hydrogen fuel cells.…”

Localized charge-induced ORR/OER activity in doped fullerenes for Li–air battery applications

“…The approach of employing B,N-doped and co-doped fullerenes as catalysts for LABs is a logical choice, as both nitrogen and boron atoms can synergistically activate the inert carbon π electrons. 33 As the ORR/OER performance of catalysts in LABs is significantly affected by the existence of lithium atoms, it is important to clarify whether N and B co-doped fullerenes still show a synergetic effect in LABs.…”

“…Recent studies have indicated that the curvature and pentagon defects inherent in fullerenes make them promising candidates as electrocatalysts for the ORR. [32][33][34] Kim et al 35 synthesized a graphene chip as the cathode in an ether-based electrolyte and reported a high coulombic efficiency of 99% for the first cycle in LABs. Furthermore, heteroatom-doped carbon materials have been extensively studied for ORR and OER.…”

“…In the same sequence, Ahsan et al 42 have demonstrated that the heterostructure of boron carbon nitride and fullerenes can be an efficient electrocatalyst for OER and ORR. Although heteroatom-doped fullerenes have also been reported for different electrocatalytic reactions such as the ORR/OER in PEM fuel cell and Zn-air battery applications, [32][33][34]41,42 a systematic evaluation of the ORR/OER performance of such doped and co-doped fullerenes has yet to be reported for LAB applications. The approach of employing B,N-doped and co-doped fullerenes as catalysts for LABs is a logical choice, as both nitrogen and boron atoms can synergistically activate the inert carbon π electrons.…”

“…Furthermore, these fullerenes (C 60 and C 180 ) have also been reported as potential catalysts for ORR in fuel cells. [32][33][34] Therefore, we have considered these two fullerenes (C 60 and C 180 ) to investigate the further improvement in their catalytic activities. Firstly, we performed the stability analysis of the considered doped and co-doped fullerene systems and further investigated the entire ORR/OER mechanism of LABs along with the free energy analysis employed to illustrate the catalytic impact of various catalysts.…”