Graphene oxyhydride catalysts in view of spin radical chemistry

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.

arXiv comment16 pages, 7 figures, 2 tables

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