Theoretical Investigation of Anion-Radical States of Edge-Oxidized Carbon Model Clusters

Abstract

A set of flat carbon clusters and ultrashort carbon nanotubes in different anion-radical states was investigated by density functional theory and complete-active space self-consistent field methods. It was found that carbon nanoparticles with pervasively oxidized edges are extremely strong oxidants, and their ground states in catalytic studies should be considered as negatively charged rather than neutral, as it is traditionally done. Negative charging renders initially diamagnetic/semiconducting types of carbon nanoparticles into half-metallic, which can also be achieved by doping with transition metals.

CNT‐Catalyzed Oxidative Dehydrogenation of Ethylbenzene to Styrene: DFT Calculations Disclose the Pathways

“…We studied here only the catalytic properties of a neutral CNT in a singlet spin state. A partially reduced CNT in a different spin state (for instance, a doublet) can be characterized by a different catalytic behaviour as suggested in some recent investigations ,…”

“…At present, only a few examples of computational studies on alkane ODH reactions catalysed by carbon nanomaterials are available in literature ,. Compared to experimental work on this subject, theoretical investigations are still at an initial stage and limited to rather small alkanes.…”

Mechanism Underlying the Emission of Gases during the Low-Temperature Oxidation of Bituminous and Lignite Coal Piles: The Involvement of Radicals

“…Here, the delocalization resonance structures may include an oxygen atom to create an oxygen-centered radical; this can be deduced through the g-value of the radical. 13 This of course is directly affected by the coal's rank, that is, the percentage of carbon in the coal. 10 Each type of coal contains a different chemical environment; thus, it emphasizes a different g-value, so it is possible to distinguish between the different types of radicals.…”

“…This may create different resonance structures with this polyaromatic system or with radicals if such atoms are available nearby or if an oxygen atom is adjacent to an aromatic system. Here, the delocalization resonance structures may include an oxygen atom to create an oxygen-centered radical; this can be deduced through the g -value of the radical . This of course is directly affected by the coal’s rank, that is, the percentage of carbon in the coal .…”