Theoretical prediction the removal of mercury from flue gas by MOFs

Handle URI:
http://hdl.handle.net/10754/622261
Title:
Theoretical prediction the removal of mercury from flue gas by MOFs
Authors:
Liu, Yang; Li, Hailong; Liu, Jing
Abstract:
Removal of mercury from flue gas has been considered as one of the hot topics in both the scientific and industrial world. Adsorption of elemental mercury (Hg) and oxidized mercury species (HgCl, HgO, and HgS) on a novel metal organic framework (MOF) material, named Mg/DOBDC, with unsaturated metal centers was investigated using density functional theory (DFT) calculations. The results show that Hg stably physi-sorbed on the unsaturated metal center (magnesium ion) of Mg/DOBDC with a binding energy (BE) of −27.5 kJ/mol. A direct interaction between Hg and magnesium ion was revealed by the partial density of state (PDOS) analysis. HgCl multi-interacts with two neighboring magnesium ions simultaneously by its Cl endings and thus resulted in strong adsorption strength (−89.0 kJ/mol). The adsorption energies of HgO and HgS on the Mg/DOBDC were as high as −117.0 kJ/mol and −169.7 kJ/mol, respectively, indicating a strong chemisorption. Theoretical calculations in this study reveal that Mg/DOBDC has the potential to serve as an efficient material for removal of mercury from flue gas.
KAUST Department:
Advanced Membranes and Porous Materials Research Center
Citation:
Liu Y, Li H, Liu J (2016) Theoretical prediction the removal of mercury from flue gas by MOFs. Fuel 184: 474–480. Available: http://dx.doi.org/10.1016/j.fuel.2016.07.033.
Publisher:
Elsevier BV
Journal:
Fuel
Issue Date:
19-Jul-2016
DOI:
10.1016/j.fuel.2016.07.033
Type:
Article
ISSN:
0016-2361
Sponsors:
The work was supported by the National Science Foundation of China (51476189), the Hong Kong Scholarship Program (No. XJ2014033), the Natural Science Foundation of Hubei Province (2015CFA046).
Appears in Collections:
Articles; Advanced Membranes and Porous Materials Research Center

Full metadata record

DC FieldValue Language
dc.contributor.authorLiu, Yangen
dc.contributor.authorLi, Hailongen
dc.contributor.authorLiu, Jingen
dc.date.accessioned2017-01-02T08:42:41Z-
dc.date.available2017-01-02T08:42:41Z-
dc.date.issued2016-07-19en
dc.identifier.citationLiu Y, Li H, Liu J (2016) Theoretical prediction the removal of mercury from flue gas by MOFs. Fuel 184: 474–480. Available: http://dx.doi.org/10.1016/j.fuel.2016.07.033.en
dc.identifier.issn0016-2361en
dc.identifier.doi10.1016/j.fuel.2016.07.033en
dc.identifier.urihttp://hdl.handle.net/10754/622261-
dc.description.abstractRemoval of mercury from flue gas has been considered as one of the hot topics in both the scientific and industrial world. Adsorption of elemental mercury (Hg) and oxidized mercury species (HgCl, HgO, and HgS) on a novel metal organic framework (MOF) material, named Mg/DOBDC, with unsaturated metal centers was investigated using density functional theory (DFT) calculations. The results show that Hg stably physi-sorbed on the unsaturated metal center (magnesium ion) of Mg/DOBDC with a binding energy (BE) of −27.5 kJ/mol. A direct interaction between Hg and magnesium ion was revealed by the partial density of state (PDOS) analysis. HgCl multi-interacts with two neighboring magnesium ions simultaneously by its Cl endings and thus resulted in strong adsorption strength (−89.0 kJ/mol). The adsorption energies of HgO and HgS on the Mg/DOBDC were as high as −117.0 kJ/mol and −169.7 kJ/mol, respectively, indicating a strong chemisorption. Theoretical calculations in this study reveal that Mg/DOBDC has the potential to serve as an efficient material for removal of mercury from flue gas.en
dc.description.sponsorshipThe work was supported by the National Science Foundation of China (51476189), the Hong Kong Scholarship Program (No. XJ2014033), the Natural Science Foundation of Hubei Province (2015CFA046).en
dc.publisherElsevier BVen
dc.subjectAdsorptionen
dc.subjectFlue gasen
dc.subjectMercuryen
dc.subjectMetal organic frameworken
dc.titleTheoretical prediction the removal of mercury from flue gas by MOFsen
dc.typeArticleen
dc.contributor.departmentAdvanced Membranes and Porous Materials Research Centeren
dc.identifier.journalFuelen
dc.contributor.institutionState Key Laboratory of Coal Combustion, Huazhong University of Science and Technology, Wuhan, 430074, Chinaen
dc.contributor.institutionSchool of Energy Science and Engineering, Central South University, Changsha, 410083, Chinaen
kaust.authorLiu, Yangen
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