Graphene oxyhydride catalysts in view of spin radical chemistry

TL;DR

This paper explores the spin radical chemistry of graphene oxyhydride catalysts, emphasizing the role of radicalized BSUs in carbocatalysis and proposing spin mapping as a method to identify active sites.

Contribution

It introduces a computational approach to map active radical sites in amorphous graphene-based carbocatalysts based on spin chemistry.

Findings

Active sites are primarily radicalized carbon atoms at non-terminated edges.

Spin mapping effectively identifies and visualizes active radical sites.

The approach advances understanding of spin-driven carbocatalysis mechanisms.

Abstract

The article discusses carbocatalysis provided with amorphous carbons. The discussion is conducted from the standpoint of the spin chemistry of graphene molecules, in the framework of which the amorphous carbocatalysts are a conglomerate of graphene-oxynitrothiohydride stable radicals presenting the basic structural units (BSUs) of the species. The chemical activity of the BSUs atoms is reliably determined computationally, which allows mapping the distribution of active sites in these molecular catalysts. The presented maps reliably evidence the BSUs radicalization provided with carbon atoms only, the non-terminated edge part of which presents a set of active cites. Spin mapping of carbocatalysts active cites is suggested as the first step towards the spin carbocatalysis of the species.