Adsorption of H2O, NH3 and C6 H6 on alkali metal cations in internal surface of mordenite and in external surface of smectite: A DFT study

Physics and Chemistry of Minerals

Volumn 36, Issue 5, 2009, Pages 281-290

  Benco, Lubomir ^a,b   Tunega, Daniel ^b,c  

^a UNIVERSITY OF VIENNA   (Austria)

^b INSTITUTE OF CHEMISTRY   (Slovakia)

^c UNIVERSITY OF NATURAL RESOURCES AND LIFE SCIENCES   (Austria)

Author keywords

Adsorption of small molecules; DFT calculation; External alkali metal cations; Smectite; Zeolite

Indexed keywords

AB-INITIO; ADSORPTION ENERGIES; DENSITY-FUNCTIONAL CALCULATIONS; DFT CALCULATION; DFT STUDIES; EXTERNAL ALKALI METAL CATIONS; EXTERNAL SURFACES; INTERNAL SURFACES; MORDENITE; SMECTITE; SMECTITE LAYERS; SMECTITES; STERIC HINDRANCES;

CHEMICAL REACTIONS; CLAY MINERALS; HYDROGEN; HYDROGEN BONDS; LIGHT METALS; METALS; MOLECULES; POSITIVE IONS; PROBABILITY DENSITY FUNCTION; SILICATE MINERALS; STRUCTURAL METALS; ZEOLITES;

GAS ADSORPTION;

ADSORPTION; ALKALI METAL; CHEMICAL PROPERTY; SMECTITE; ZEOLITE;

EID: 67349193657     PISSN: 03421791     EISSN: 14322021     Source Type: Journal    
DOI: 10.1007/s00269-008-0276-9     Document Type: Article

References (45)

1. Alberti A, Davoli P, Vezzalini G (1986) The crystal-structure refinement of a natural mordenite. Z Cristallogr 175:249-256
2. Arean CO, Palomino GT, Garrone E, Nachtigallova D, Nachtigall P (2006) Combined theoretical and FTIR spectroscopic studies on hydrogen adsorption on the zeolites Na-FER and K-FER. J Phys Chem B 110:395-402. doi: 10.1021/jp055190k
3. Arean CO, Delgado MR, Bauca CL, Vrbka L, Nachtigall P (2007) Carbon monoxide adsorption on low-silica zeolites - from single to dual and to multiple cation sites. Phys Chem Chem Phys 9:4657-4661. doi: 10.1039/ b709073k
4. Arean CO, Delgado MR, Frolich K, Bulanek R, Pulido A, Bibiloni GF, Nachtigall P (2008) Computational and Fourier transform infrared spectroscopic studies on carbon monoxide adsorption on the zeolites Na-ZSM-5 and K-ZSM-5. Evidence of dual sites. J Phys Chem C 112:4658-4666. doi: 10.1021/jp7109934
5. Austen KF, White TOH, Marmier A, Parker SC, Artacho E, Dove MT (2008) Electrostatic versus polarization effects in the adsorption of aromatic molecules of varied polarity on an insulating hydrophobic surface. J Phys Condens Matter 20:1-7. doi: 10.1088/0953-8984/20/03/035215
6. Benco L, Demuth T, Hafner J, Hutschka F (2000) Spontaneous proton transfer between O-sites in zeolites. Chem Phys Lett 324:373-380. doi: 10.1016/S0009-2614(00)00628-X
7. Benco L, Demuth T, Hafner J, Hutschka F, Toulhoat H (2001) Adsorption of linear hydrocarbons in zeolites. A density-functional study. J Chem Phys 114:6327-6334. doi: 10.1063/1.1355769
8. Benco L, Bucko T, Hafner J, Toulhoat H (2004) Ab initio simulation of Lewis sites in mordenite and a comparative study of the strength of active sites via CO adsorption. J Phys Chem B 108:13656-13666. doi: 10.1021/jp048056t
9. Benco L, Bucko T, Hafner J, Toulhoat H (2005) A DFT study of adsorption and chemisorption of H 2 on Lewis sites in mordenite. J Phys Chem B 109:22491-22501. doi: 10.1021/jp0533729
10. Benco L, Bucko T, Grybos R, Hafner J, Sobalik Z, Dedecek J, Hrusak J (2007a) Adsorption of NO in Fe2+-exchanged ferrierite. A density functional study. J Phys Chem C 111:586-595. doi: 10.1021/jp065618v
11. Benco L, Bucko T, Grybos R, Hafner J, Sobalik Z, Dedecek J, Sklenak S, Hrusak J (2007b) Multiple adsorption of NO on Fe2+ cations in the alpha- and beta-positions of ferrierite: An experimental and density functional study. J Phys Chem C 111:9393-9402. doi: 10.1021/jp0724018
12. Blochl PE (1994) Projector augmented-wave method. Phys Rev B 50:17953-17979. doi: 10.1103/PhysRevB.50.17953
13. Boulet P, Greenwell HC, Stackhouse S, Coveney PV (2006) Recent advances in understanding the structure and reactivity of clays using electronic structure calculations. J Mol Struct Theochem 762:33-48. doi: 10.1016/ j.theochem.2005.10.028
14. Bucko T, Hafner J, Benco L (2004) Adsorption and vibrational spectroscopy of ammonia at mordenite: Ab initio study. J Chem Phys 120:10263-10277. doi: 10.1063/1.1737302
15. Bucko T, Hafner J, Benco L (2005) Adsorption and vibrational spectroscopy of CO on mordenite: Ab initio density-functional study. J Phys Chem B 109:7345-7357. doi: 10.1021/jp050151u
16. Chatterjee A, Iwasaki T, Ebina T (2002) 2:1 Dioctahedral smectite as a selective sorbent for dioxins and furans: Reactivity index study. J Phys Chem A 106:641-648. doi: 10.1021/jp0127418
17. Demuth T, Hafner J, Benco L, Toulhoat H (2000) Structural and acidic properties of mordenite. An ab initio density-functional study. J Phys Chem B 104:4593-4607. doi: 10.1021/jp993843p
18. Elanany M, Koyama M, Kubo M, Broclawik E, Miyamoto A (2005) Periodic density functional investigation of Lewis acid sites in zeolites: relative strength order as revealed from NH3 adsorption. Appl Surf Sci 246:96-101. doi: 10.1016/j.apsusc.2004.10.052
19. Gournis D, Lappas A, Karakassides MA, Tobbens D, Moukarika A (2008) A neutron diffraction study of alkali cation migration in montmorillonites. Phys Chem Miner 35:49-58. doi: 10.1007/ s00269-007-0197-z
20. Greenwell HC, Jones W, Coveney PV, Stackhouse S (2006) On the application of computer simulation techniques to anionic and cationic clays: A materials chemistry perspective. J Mater Chem 16:708-723. doi: 10.1039/b506932g
21. Grybos R, Hafner J, Benco L, Raybaud P (2008) Adsorption of NO on Pd-exchanged mordenite: Ab initio DFT modeling. J Phys Chem C 112:12349-12362. doi: 10.1021/jp8009723
22. Guo BC, Purnell JW, Castleman AW Jr (1990) The clustering reactions of benzene with sodium and lead ions. Chem Phys Lett 168:155-160. doi: 10.1016/0009-2614(90)85122-S
23. Hafner J, Benco L, Bucko T (2006) Acid-based catalysis in zeolites investigated by density-functional methods. Top Catal 37:41-54. doi: 10.1007/s11244-006-0003-z
24. Kresse G, Furthmuller J (1996) Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set. Comput Mater Sci 6:15-50. doi: 10.1016/0927-0256(96)00008-0
25. Kresse G, Hafner J (1993) Ab initio molecular dynamics for open-shell transition metals. Phys Rev B 48:13115-13118. doi: 10.1103/ PhysRevB.48.13115
26. Kresse G, Joubert D (1999) From ultrasoft pseudopotentials to the projector augmented-wave method. Phys Rev B 59:1758-1775. doi: 10.1103/ PhysRevB.59.1758
27. Kubicki JD, Blake GA, Apitz SE (1997) Molecular orbital calculation for modeling acetate-aluminosilicate adsorption and dissolution reactions. Geochim Cosmochim Acta 61:1031-1046. doi: 10.1016/S0016-7037(96)00399-7
28. Lee JH, Guggenheim S (1981) Single-crystal X-ray refinement of pyrophyllite-1Tc. Am Mineral 66:350-357
29. Ma JC, Dougherty DA (1997) The cationπ interaction. Chem Rev 97:1303-1324. doi: 10.1021/cr9603744
30. Mortier WJ (1988) Compilation of extra framework sites in zeolites. Butterworth, Guildford
31. Nachtigall P, Garrone E, Palomino GT, Rodrigues Delgado M, Nachtigallova D, Arean CO (2006) FTIR spectroscopic and computational studies on hydrogen adsorption on the zeolite Li-FER. Phys Chem Chem Phys 8:2286-2292. doi: 10.1039/b602362b
32. Nachtigall P, Delgado MR, Frolich K, Bulanek R, Palomino GT, Bauca CL, Arean CO (2007) Periodic density functional and FTIR spectroscopic studies on CO adsorption on the zeolite Na-FER. Microporous Mesoporous Mater 106:162-173. doi: 10.1016/j.micromeso.2007.02.049
33. Nachtigallova D, Vrbka L, Bludsky O, Nachtigall P (2008) Interaction of acetonitrile with Na-zeolites: Adsorption modes and vibrational dynamics in the zeolite channels and cavities. Phys Chem Chem Phys 10:4189-4198. doi: 10.1039/b803024c
34. Ni D, Zhou DH, Zhong J (2008) Study of ethylene and benzene adsorption on Bronsted acid sites in MCM-22 zeolites by theoretical calculation. Chin J Catal 29:366-372
35. Perdew JP, Zunger A (1981) Self-interaction correction to density-functional approximations for many electron systems. Phys Rev B 23:5048-5079. doi: 10.1103/PhysRevB.23.5048
36. Perdew JP, Wang Y (1992) Accurate and simple analytic representation of the electron-gas correlation energy. Phys Rev B 45:13244-13249. doi: 10.1103/PhysRevB.45.13244
37. Sauer J (1989) Molecular models in ab initio studies of solids and surfaces. From ionic crystals and semiconductors to catalysts. Chem Rev 89:199-255. doi: 10.1021/cr00091a006
38. Sauer J, Ugliengo P, Garrone E, Saunders VR (1994) Theoretical study of van der Waals complexes at surface sites in comparison with the experiment. Chem Rev 94:2095-2160. doi: 10.1021/cr00031a014
39. Tsipursky I, Drits VA (1984) The distribution of octahedral cations in the 2:1 layers of dioctahedral smectites studied by oblique-texture electron diffraction. Clay Miner 19:177-193. doi: 10.1180/ claymin.1984.019.2.05
40. Tunega D, Haberhauer G, Gerzabek MH, Lischka H (2002a) Theoretical study of adsorption sites on the (001) surfaces of 1:1 clay minerals. Langmuir 18:139-147. doi: 10.1021/la010914e
41. Tunega D, Benco L, Haberhauer G, Gerzabek MH, Lischka H (2002b) Ab initio molecular dynamics study of adsorption sites on the (001) surfaces of 1:1 dioctahedral clay minerals. J Phys Chem B 106:11515-11525. doi: 10.1021/jp026391g
42. Tunega D, Haberhauer G, Gerzabek MH, Lischka H (2004) Sorption of phenoxyacetic acid herbicides on the kaolinite mineral surface - an ab initio molecular dynamics simulation. Soil Sci 169:44-45. doi: 10.1097/ 01.ss.0000112015.97541.f3
43. Tunega D, Goodman BA, Haberhauer G, Reichenauer TG, Gerzabek MH, Lischka H (2007) Ab initio calculations of relative stabilities of different structural arrangements in dioctahedral phyllosilicates. Clays Clay Miner 55:220-232. doi: 10.1346/CCMN.2007.0550211
44. Van Santen RA, Kramer GJ (1995) Reactivity theory of zeolitic Bronsted acid sites. Chem Rev 95:637-660. doi: 10.1021/cr00035a008
45. Yang T, Wen XD, Li J, Yang L (2006) Theoretical and experimental investigation on the structures of purified clay and acid-activated clay. Appl Surf Sci 252:6154-6161. doi: 10.1016/j.apsusc.2005.06.033