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Mechanism of Atmospheric CO2 Fixation in the Cavities of a Dinuclear Cryptate

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Download MEl-Hendawy_et_al_InorganicChemistry_FINAL_with_Figures.pdf5.65 MB
Author(s)
El-Hendawy, Morad M. 
English, Niall J. 
Mooney, Damian A. 
Uri
http://hdl.handle.net/10197/3743
Date Issued
07 May 2012
Date Available
17T13:47:03Z August 2012
Abstract
Using density functional theory (DFT) methods, we have investigated two possible mechanisms for atmospheric CO2 fixation in the cavity of the dinuclear zinc (II) octaazacryptate, and the subsequent reaction with methanol whereby this latter reaction transforms the (essentially) chemically inert CO2 into useful products. The first mechanism (I) was proposed by Chen et al. [Chem. Asian J. 2007, 2, 710], and involves the attachment of one CO2 molecule onto the hydroxyl-cryptate form, resulting in the formation of a bicarbonate-cryptate species and subsequent reaction with one methanol molecule. In addition, we suggest another mechanism that is initiated via the attachment of a methanol molecule onto one of the Zn-centres, yielding a methoxy-cryptate species. The product is used to activate a CO2 molecule and generate a methoxycarbonate-cryptate. The energy profiles of both mechanisms were determined and we conclude that, while both mechanisms are energetically feasible, free energy profiles suggest that the scheme proposed by Chen et al. is most likely.
Sponsorship
Science Foundation Ireland
Other funder
Other Sponsorship
Irish Centre for High End Computing
Type of Material
Journal Article
Publisher
ACS Publications
Journal
Inorganic Chemistry
Volume
51
Issue
9
Start Page
5282
End Page
5288
Copyright (Published Version)
2012 American Chemical Society
Keywords
  • DFT

  • CO2 fixation

  • Dinuclear cryptate

  • Transition state

Subject – LCSH
Density functionals
Atmospheric carbon dioxide
Carbon cycle (Biogeochemistry)
DOI
10.1021/ic300224w
Language
English
Status of Item
Peer reviewed
This item is made available under a Creative Commons License
https://creativecommons.org/licenses/by-nc-sa/1.0/
Owning collection
Solar Energy Conversion (SEC) Cluster Research Collection
Scopus© citations
21
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