화학공학소재연구정보센터
홈 로그인 로그아웃 연락처 사이트맵
Korean Journal of Materials Research, Vol.26, No.6, 298-305, June, 2016
DOI10.3740/MRSK.2016.26.6.298  Export Citation
Adsorption of Mercury(II) Chloride and Carbon Dioxide on Graphene/Calcium Oxide (0 0 1)
Michael Mananghaya1, 2, †, Dennis Yu1, 2, Gil Nonato Santos1, 2, and Emmanuel Rodulfo1, 2
  • 1De La Salle University, 2401 Taft Ave, Manila 1004 Philippines
  • 2DLSU STC Laguna Boulevard, LTI Spine Road Barangays Binan and Malamig, Binan City, Laguna, Philippines
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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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