Effects of Surface Heterogeneity
on the Adsorption
of CO<sub>2</sub> in Microporous Carbons
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Abstract
Carbon capture combined with utilization and storage
has the potential
to serve as a near-term option for CO<sub>2</sub> emissions reduction.
CO<sub>2</sub> capture by carbon-based sorbents and CO<sub>2</sub> storage in geologic formations such as coal and shale both require
a thorough understanding of the CO<sub>2</sub> adsorption properties
in microporous carbon-based materials. Complex pore structures for
natural organic materials, such as coal and gas shale, in addition
to general carbon-based porous materials are modeled as a collection
of independent, noninterconnected, functionalized graphitic slit pores
with surface heterogeneities. Electronic structure calculations coupled
with van der Waals-inclusive corrections have been performed to investigate
the electronic properties of functionalized graphitic surfaces. With
Bader charge analysis, electronic structure calculations can provide
the initial framework comprising both the geometry and corresponding
charge information required to carry out statistical modeling. Grand
canonical Monte Carlo simulations were carried out to determine the
adsorption isotherms for a given adsorbent–adsorbate interaction
at temperature/pressure conditions relevant to carbon capture applications
to focus on the effect of the surface functionalities. On the basis
of the current work, oxygen-containing functional groups were predicted
to enhance CO<sub>2</sub> adsorption in microporous carbon materials
in the absence of water vapor, and the hydrated graphite was found
to hinder CO<sub>2</sub> adsorption