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Received December 1, 2015
Accepted June 8, 2016
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Density functional theory study on Hg removal mechanisms of Cu-impregnated activated carbon prepared by simplified method
Key Laboratory for Thermal Science and Power Engineering of Ministry of Education, Department of Thermal Engineering, Tsinghua University, Beijing 100084, China 1Key Laboratory of Advanced Materials, Department of Material Science and Engineering, Tsinghua University, Beijing 100084, China
Korean Journal of Chemical Engineering, October 2016, 33(10), 2869-2877(9), 10.1007/s11814-016-0153-z
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Abstract
The preparation of activated carbon sorbent for Hg removal was simplified by combining activation and functionalization processes into one step. Jujube-based carbon material was first mixed with CuCl2 solution and then activated for the preparation of Cu-impregnated activated carbon. Physical and chemical properties of prepared activated carbon were investigated by means of N2 adsorption, SEM-EDS, XRD. A fixed-bed reactor with CEMS (Continuous emission monitoring system) was used to test the Hg adsorption ability of prepared activated carbon. DFT (Density functional theory) method of computational chemistry calculation was applied to identify the Hg adsorption mechanisms on sorbent surface.
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Steckel JA, Phys. Rev. B, 77, 115412 (2008)
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Segall MD, Lindan P, Probert MJ, Pickard CJ, Hasnip PJ, Clark SJ, Payne MC, J. Phys. Condens. Matter, 14, 2717 (2002)
Clark SJ, Segall MD, Pickard CJ, Hasnip PJ, Probert MJ, Refson K, Payne MC, Z. Kristallogr., 220, 567 (2005)
Perdew JP, Burke K, Ernzerhof M, Phys. Rev. Lett., 77, 3865 (1996)
Monkhorst HJ, Pack JD, Phys. Rev. B, 13, 5188 (1976)
De Debiaggi SR, Cabeza GF, Toro CD, Monti AM, Sommadossi S, Guillermet AF, J. Alloy. Compd., 509, 3238 (2011)
Lejaeghere K, Van Speybroeck V, Van Oost G, Cottenier S, Crit. Rev. Solid State, 39, 1 (2014)
Soon A, Todorova M, Delley B, Stampfl C, Phys. Rev. B, 73 (2006)
Zhang BK, Liu J, Zheng CG, Chang M, Chem. Eng. J., 256, 93 (2014)
Reed AE, Weinhold F, Curtiss LA, Pochatko DJ, J. Chem. Phys., 84, 5687 (1986)
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Zhang BK, Liu J, Zheng CG, Chang M, Chem. Eng. J., 256, 93 (2014)
