Theoretical prediction the removal of mercury from flue gas by MOFs
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KAUST DepartmentAdvanced Membranes and Porous Materials Research Center
Online Publication Date2016-07-19
Print Publication Date2016-11
Embargo End Date2018-07-19
Permanent link to this recordhttp://hdl.handle.net/10754/622261
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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.
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.
SponsorsThe 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).