NDLI: Effect of space linkers in dinuclear copper cryptates on the efficiency of atmospheric CO<sub>2</sub> uptake: a DFT study

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Comment on “Nickel nanoparticles catalyse reversible hydration of carbon dioxide for mineralization carbon capture and storage” by G. Bhaduri and L. Šiller, Catal. Sci. Technol., 2013, 3, 1234

Reply to the ‘Comment on “Nickel nanoparticles catalyse reversible hydration of carbon dioxide for mineralization carbon capture and storage”’ by D. Britt, Catal. Sci. Technol., 2013, 3, DOI: 10.1039/C3CY00142C

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Effect of space linkers in dinuclear copper cryptates on the efficiency of atmospheric CO₂ uptake: a DFT study

Content Provider	Royal Society of Chemistry (RSC)
Author	El-Hendawy, Morad M. English, Niall J. Mooney, Damian A. Bandaru, Sateesh
Copyright Year	2013
Abstract	In recent years, dinuclear copper cryptates have been investigated for their ability as catalysts for the fixation of atmospheric CO2. In this context, the catalyst normally hydrates CO2 to its bicarbonate form via nucleophilic attack on the relatively inactive carbon atom in CO2. The present study attempts to develop this model of catalyst by changing the space linker via replacement of the head unit, meta-benzene, with other aromatic or heterocyclic units. The efficiency of these novel catalysts is examined by Density Functional Theory (DFT) applied to the associated cascade-reaction mechanism. The Gibbs free energy profiles are computed to examine the energetics and geometries of all stationary points along the pathway. The most significant result is that cryptates linked to the dinuclear cryptate involving thiophene rings are predicted to be the most efficient catalyst in the uptake of CO2. Consequently, testing of this cryptate as a receptor for CO2 fixation is to be recommended. In this present study, we initially tested four DFT functions i.e. M06L, B97D MPW1K and B3LYP on experimentally found furano-linked cryptate intermediates. Among these functions, M06L proves to yield geometrical parameters closest to those obtained from experimental crystallographic studies. We also examine the intramolecular H2O addition to [Cu2-m-ben]4+ and the proton elimination steps are explained based on computed activation energy barriers and pKa calculations. Two different (m-xylyl and thio) dinuclear cryptate-linked spacers for CO2 fixation reaction pathways are examined at the M06L level of theory.
Starting Page	2234
Ending Page	2243
Page Count	10
File Format	HTM / HTML PDF
ISSN	20444753
Volume Number	3
Issue Number	9
Journal	Catalysis Science & Technology
DOI	10.1039/c3cy20608d
Language	English
Publisher	Royal Society of Chemistry
Access Restriction	Open
Subject Keyword	Energetics Gibbs free energy Properties of water Cell surface receptor Gibbs Thiophene Carbon Bicarbonate Acid dissociation constant Proton Density functional theory Cryptand Copper Activation energy Heterocyclic compound
Content Type	Text
Resource Type	Article
Subject	Catalysis

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