Sheka Elena F
Institute of Physical Researches and Technologies, Peoples' Friendship University of Russia (RUDN University), Miklukho-Maklaya 6, 117198 Moscow, Russia.
Materials (Basel). 2020 Jan 24;13(3):565. doi: 10.3390/ma13030565.
This article discusses carbocatalysis that are 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 structure 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 show the BSUs radicalization provided with carbon atoms only, the nonterminated edge part of which presents a set of active sites. Spin mapping of carbocatalysts active sites is suggested as the first step towards the spin carbocatalysis of the species.
本文讨论了具有无定形碳的碳催化作用。该讨论是从石墨烯分子的自旋化学角度进行的，在这个框架内，无定形碳催化剂是石墨烯 - 氧硝基硫氢化物稳定自由基的聚集体，这些自由基呈现出该物种的基本结构单元（BSUs）。通过计算可靠地确定了BSUs原子的化学活性，这使得能够绘制出这些分子催化剂中活性位点的分布。所呈现的图谱可靠地显示了仅由碳原子提供的BSUs自由基化，其未终止的边缘部分呈现出一组活性位点。建议将碳催化剂活性位点的自旋图谱作为该物种自旋碳催化的第一步。
