The adsorption mechanism of elemental mercury on CuO (110) surface

Chemical Engineering Journal

Volumn 200-202, Issue , 2012, Pages 91-96

  Xiang, Wenjuan ^a,b   Liu, Jing ^a   Chang, Ming ^c   Zheng, Chuguang ^a  

^a HUAZHONG UNIVERSITY OF SCIENCE AND TECHNOLOGY   (China)

^b SHANGHAI NUCLEAR ENGINEERING RESEARCH AND DESIGN INSTITUTE   (China)

^c WUHAN UNIVERSITY OF TECHNOLOGY   (China)

Author keywords

Adsorption; Coal combustion; CuO; Mercury

Indexed keywords

ADSORPTION ENERGIES; ADSORPTION MECHANISM; ADSORPTION SITE; CU ATOMS; CUO; ELECTRONIC STRUCTURAL CHANGES; ELEMENTAL MERCURY; FIRST-PRINCIPLES QUANTUM MECHANICAL METHODS; HG ATOMS; PARTIAL DENSITY OF STATE; PERIODIC MODELS; POPULATION ANALYSIS; SURFACE ATOMS; SURFACE REACTIVITY;

ADSORPTION; ATOMS; CHEMISORPTION; COAL COMBUSTION; DENSITY FUNCTIONAL THEORY; PHYSISORPTION; QUANTUM THEORY; SELECTIVE CATALYTIC REDUCTION;

MERCURY (METAL);

EID: 84865561437     PISSN: 13858947     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cej.2012.06.025     Document Type: Article

References (38)

1. Mergler D., Anderson H.A., Chan L.H.M., Mahaffey K.R., Murray M., Sakamoto M., Stern A.H. Methylmercury exposure and health effects in humans: a worldwide concern. Ambio 2007, 36:3-11.
2. UNEP Chemicals Branch. The Global Atmospheric Mercury Assessment: Sources, Emissions and Transport, UNEP-Chemicals, Geneva, 2008.
3. Abad-Valle P., López-Antón M.A., Díaz-Somoano M., Martínez-Tarazona M.R. The role of unburned carbon concentrates from fly ashes in the oxidation and retention of mercury. Chem. Eng. J. 2011, 174:86-92.
4. Li Y., Daukoru M., Suriyawong A., Biswas P. Mercury emissions control in coal combustion systems using potassium iodide: bench-scale and pilot-scale studies. Energy Fuels 2009, 23:236-243.
5. Ochoa-González R., Córdoba P., Díaz-Somoano M., Font O., López-Antón M.A., Leiva C., Martínez-Tarazona M.R., Querol X., Fernández C., Tomás A., Gómez P., Mesado P. Differential partitioning and speciation of Hg in wet FGD facilities of two Spanish PCC power plants. Chemosphere 2011, 85:565-570.
6. Liu J., Qu W.Q., Yuan J.Z., Wang S.C., Qiu J.R., Zheng C.G. Theoretical studies of properties and reactions involving mercury species present in combustion flue gases. Energy Fuels 2010, 24:117-122.
7. Pudasainee D., Lee S.J., Lee S.H., Kim J.H., Jang H.N., Cho S.J., Seo Y.C. Effect of selective catalytic reactor on oxidation and enhanced removal of mercury in coal-fired power plants. Fuel 2010, 89:804-809.
8. Eswaran S., Stenger H.G. Understanding mercury conversion in selective catalytic reduction (SCR) catalysts. Energy Fuels 2005, 19:2328-2334.
9. x emission control conditions. Air Waste Manage. Assoc. 2004, 54:1560-1566.
10. 3 at low temperature on CuO-supported monolithic catalysts. J. Catal. 2005, 229:227-236.
11. x reactions. Ultrason. Sonochem. 2003, 10:61-64.
12. 3. Catal. Today 2000, 62:303-318.
13. 3: surface properties and reaction mechanism. Catal. Today 2010, 158:370-376.
14. Yamaguchi A., Akiho H., Ito S. Mercury oxidation by copper oxides in combustion flue gases. Powder Technol. 2008, 180:222-226.
15. 4 (0.75≤x≤2.25) in the presence of sulphur compounds. Chemosphere 2008, 70:1399-1404.
16. 2 ratio on mercury speciation in waste combustion. Environ. Eng. Sci. 2005, 22:221-231.
17. 2 adsorption on CaO (100). J. Phys. Chem. C 2008, 112:16484-16490.
18. Liu J., Cheney M.A., Wu F., Li M. Effects of chemical functional groups on elemental mercury adsorption on carbonaceous surfaces. J. Hazard. Mater. 2011, 186:108-113.
19. Padak B., Wilcox J. Understanding mercury binding on activated carbon. Carbon 2009, 47:2855-2864.
20. 2 on mercury binding on carbonaceous surfaces. Chem. Eng. J. 2011, 174:86-92.
21. 3 in fly ash for mercury removal: results of density functional theory study. Appl. Surf. Sci. 2010, 256:6991-6996.
22. 5 (001) surface with implications for oxidation. Proc. Combust. Inst. 2011, 33:2771-2777.
23. 2O and CuO. Phys. Rev. B 1988, 38:11322-11330.
24. Catana A., Locquet J.P. Local epitaxial growth of CuO films on MgO. Phys. Rev. B 1992, 46:15477-15483.
25. Filippetti A., Fiorentini V. Magnetic ordering in CuO from first principles: a cuprate antiferromagnet with fully three-dimensional exchange interactions. Phys. Rev. Lett. 2005, 95:086405.
26. Moura A.P., Cavalcante L.S., Sczancoski J.C., Stroppa D.G., Paris E.C., Ramirez A.J., Varela J.A., Longo E. Structure and growth mechanism of CuO plates obtained by microwave-hydrothermal without surfactants. Adv. Powder Technol. 2010, 21:197-202.
27. Segall M.D., Lindan P.J.D., Probert M.J., Pickard C.J., Hasnip P.J., Clark S.J., Payne M.C. First-principles simulation: ideas, illustrations and the CASTEP code. J. Phys.: Condens. Mater. 2002, 14:2717-2744.
28. Vanderbilt D. Soft self-consistent pseudopotentials in a generalized eigenvalue formalism. Phys. Rev. B 1990, 41:7892-7895.
29. Monkhorst H.J., Pack J.D. Special points for Brillouin-zone integrations. Phys. Rev. B 1976, 13:5188-5192.
30. Ceperley D.M., Alder B.J. Ground state of the electron gas by a stochastic method. Phys. Rev. Lett. 1980, 45:566-569.
31. Perdew J.P., Zunger A. Self-interaction correction to density-functional approximations for many-electron systems. Phys. Rev. B 1981, 23:5048-5079.
32. Perdew J.P., Burke K., Wang Y. Generalized gradient approximation for the exchange-correlation hole of a many-electron system. Phys. Rev. B 1996, 54:16533-16539.
33. Wang Y., Perdew J.P. Correlation hole of the spin-polarized electron gas, with exact small-wave-vector and high-density scaling. Phys. Rev. B 1991, 44:13298-13307.
34. Perdew J.P., Burke K., Ernzerhof M. Generalized gradient approximation made simple. Phys. Rev. Lett. 1996, 77:3865-3868.
35. Migani A., Illas F. A systematic study of the structure and bonding of halogens on low-index transition metal surfaces. J. Phys. Chem. B 2006, 110:11894-11906.
36. Steckel J.A. Density functional theory study of mercury adsorption on metal surfaces. Phys. Rev. B 2008, 77:115412-115425.
37. Massarotti V., Capsoni D., Bini M., Altomare A., Moliterni A.G.G. X-ray powder diffraction ab initio structure solution of materials from solid state synthesis: the copper oxide case. Z. Kristallogr. 1998, 213:259-265.
38. Lu X., Xu X., Wang N., Zhang Q. Quantum chemical study of the NO/MgO chemisorption system: hybrid B3LYP calculations on NO/(MgO)n (n=4, 6, 8) model systems. Chem. Phys. Lett. 1999, 300:109-117.