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http://dx.doi.org/10.3740/MRSK.2016.26.6.298

Adsorption of Mercury(II) Chloride and Carbon Dioxide on Graphene/Calcium Oxide (0 0 1)  

Mananghaya, Michael (De La Salle University)
Yu, Dennis (De La Salle University)
Santos, Gil Nonato (De La Salle University)
Rodulfo, Emmanuel (De La Salle University)
Publication Information
Korean Journal of Materials Research / v.26, no.6, 2016 , pp. 298-305 More about this Journal
Abstract
In this work, recent progress on graphene/metal oxide composites as advanced materials for $HgCl_2$ and $CO_2$ capture was investigated. Density Functional Theory calculations were used to understand the effects of temperature on the adsorption ability of $HgCl_2$ and water vapor on $CO_2$ adsorption on CaO (001) with reinforced carbon-based nanostructures using B3LYP functional. Understanding the mechanism by which mercury and $CO_2$ adsorb on graphene/CaO (g-CaO) is crucial to the design and fabrication of effective capture technologies. The results obtained from the optimized geometries and frequencies of the proposed cluster site structures predicted that with respect to molecular binding the system possesses unusually large $HgCl_2$ ($0.1-0.4HgCl_2g/g$ sorbent) and $CO_2$ ($0.2-0.6CO_2g/g$ sorbent) uptake capacities. The $HgCl_2$ and $CO_2$ were found to be stable on the surface as a result of the topology and a strong interaction with the g-CaO system; these results strongly suggest the potential of CaO-doped carbon materials for $HgCl_2$ and $CO_2$ capture applications, the functional gives reliable answers compared to available experimental data.
Keywords
adsorption; computer modeling and simulation; desorption; nanostructures;
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