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

Michael Mananghaya; Dennis Yu; Gil Nonato Santos; Emmanuel Rodulfo

doi:10.3740/MRSK.2016.26.6.298

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2016 Vol.26, Issue 6 Preview Page Next Page

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

June 2016. pp. 298-305

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Abstract

In this work, recent progress on graphene/metal oxide composites as advanced materials for HgCl₂ and CO₂ capture was investigated. Density Functional Theory calculations were used to understand the effects of temperature on the adsorption ability of HgCl₂ and water vapor on CO₂ adsorption on CaO (001) with reinforced carbon-based nanostructures using B3LYP functional. Understanding the mechanism by which mercury and CO₂ 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 HgCl₂ (0.1-0.4 HgCl₂ g/g sorbent) and CO₂ (0.2-0.6 CO₂ g/g sorbent) uptake capacities. The HgCl₂ and CO₂ 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 HgCl₂ and CO₂ capture applications, the functional gives reliable answers compared to available experimental data.

Keywords

adsorption

computer modeling and simulation

desorption

nanostructures

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Information

Publisher :Materials Research Society of Korea
Publisher(Ko) :한국재료학회
Journal Title :Korean Journal of Materials Research
Journal Title(Ko) :한국재료학회지
Volume : 26
No :6
Pages :298-305
Received Date : 2016-01-05
Revised Date : 2016-04-14
Accepted Date : 2016-04-18
DOI :https://doi.org/10.3740/MRSK.2016.26.6.298

Korean Journal of Materials Research ISSN:1225-0562(Print) 2287-7258(Online) 한국재료학회지

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