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Control of CO 2 Capture Process on Transition-Metal-Porphyrin-like Graphene with Mechanical Strain
Ist Teil von
ACS omega, 2018-09, Vol.3 (9), p.10554-10563
Ort / Verlag
United States
Erscheinungsjahr
2018
Link zum Volltext
Quelle
EZB Electronic Journals Library
Beschreibungen/Notizen
Nanomaterials, such as zeolites and metal-organic frameworks, have been studied for CO
capture and sequestration. However, this application of nanomaterials has been limited largely due to their poor selectivity for flue gases as well as low capture capacity under low pressures. The first-principle density-functional theory calculations for porphyrin-like graphene decorated with a transition metal were performed to investigate the effects of mechanical strain on its CO
capture capacity. We found that Sc- and V-decorated porphyrin-like graphenes could capture CO
molecules selectively from gaseous mixtures under low CO
pressure with compressive strain and release them with tensional strain at room temperatures. The CO
binding to these transition metals was understood to be mostly due to the Dewar interaction involving hybridization of the metal d orbitals with π orbitals of CO
. These results elucidate a novel approach to the CO
capture process with the application of the mechanical strain to nanomaterials.