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Publication Detail
Calcium-Based Functionalization of Carbon Materials for CO2 Capture: A First-Principles Computational Study
  • Publication Type:
    Journal article
  • Publication Sub Type:
    Article
  • Authors:
    Cazorla C, Shevin SA, Guo ZX
  • Publisher:
    AMER CHEMICAL SOC
  • Publication date:
    09/06/2011
  • Pagination:
    10990, 10995
  • Journal:
    J PHYS CHEM C
  • Volume:
    115
  • Issue:
    22
  • Print ISSN:
    1932-7447
  • Language:
    EN
  • Keywords:
    AB-INITIO, FLUE-GAS, ADSORPTION, NANOTUBES, ADSORBENTS, ATMOSPHERE, CHEMISTRY, SURFACE, ENERGY, O-2
  • Addresses:
    Guo, ZX
    UCL
    Dept Chem
    London
    WC1H 0AH
    England

    Inst Ciencia Mat Barcelona
    Bellaterra
    08193
    Spain

    London Ctr Theory & Simulat Mat
    London
    WC1E 6BT
    England
Abstract
We report a first-principles study of a CO2 gas-sorbent material consisting of calcium atoms and carbon-based nanostructures. In the low gas pressure regime, we find that Ca decoration of nanotubes and graphene possess unusually large CO2 uptake capacities (similar to 0.4-0.6 g CO2/g sorbent) as a result of their topology and a strong interaction between the metal dopants and CO2 molecules. Decomposition of the gas-loaded nanomaterials into CO gas and calcium oxide (CaO) is shown to be thermodynamically favorable; thus performance of the carbon capture process is further enhanced via formation of calcium carbonate (CaCO3). Gas adsorption CO2/N-2 selectivity issues have been also addressed with the finding that N-2 molecules bind to the metal-doped surfaces more weakly than CO2 molecules. The predicted molecular binding and accompanying gas selectivity features strongly suggest the potential of Ca-doped carbon materials for CO2 capture applications.
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