Structure and stability of kaolinite/TiO2 nanocomposite: DFT and MM computations

Journal of Molecular Modeling

Volumn 18, Issue 6, 2012, Pages 2689-2698

  Tokarský, Jonáš ^a   Čapková, Pavla ^a   Burda, Jaroslav V ^b  

^a VSB TECHNICAL UNIVERSITY OF OSTRAVA   (Czech Republic)

^b CHARLES UNIVERSITY   (Czech Republic)

Author keywords

DFT calculations; Kaolinite; Molecular modeling; Surface interactions; TiO2

Indexed keywords

ALUMINUM SILICATE; NANOCOMPOSITE; TITANIUM DIOXIDE;

ARTICLE; CHEMICAL STRUCTURE; COMPLEX FORMATION; DENSITY FUNCTIONAL THEORY; ENERGY; MATHEMATICAL ANALYSIS; MOLECULAR MODEL; MOLECULAR STABILITY; PARTICLE SIZE; PRIORITY JOURNAL; SCANNING ELECTRON MICROSCOPY; UNIVERSAL FORCE FIELD COMPUTATION;

COMPUTER SIMULATION; CRYSTALLOGRAPHY; KAOLIN; MODELS, MOLECULAR; MOLECULAR CONFORMATION; NANOCOMPOSITES; NANOPARTICLES; PARTICLE SIZE; QUANTUM THEORY; SURFACE PROPERTIES; THERMODYNAMICS; TITANIUM;

EID: 84864686328     PISSN: 16102940     EISSN: 09485023     Source Type: Journal    
DOI: 10.1007/s00894-011-1278-y     Document Type: Article

References (50)

1. 2-penetration in the epidermis of human skin xenografts. Nucl Instrum Methods B 231:280-285
2. 2 composite filler for thin paper. J Mater Process Technol 186:367-369
3. Dai K, Chen H, Peng T, Ke D, Yi H (2007) Photocatalytic degradation of methyl orange in aqueous suspension of mesoporous titania nanoparticles. Chemosphere 69:1361-1367 (Pubitemid 47553057)
4. 2/adsorbent nanocomposites prepared via wet chemical impregnation for wastewater treatment: a review. Appl Catal A 371:1-9
5. Ramirez AM, Demeestere K, De Belie N, Mantyla T, Levanen E (2010) Titanium dioxide coated cementitious materials for air purifying purposes: preparation, characterization and toluene removal potential. Build Environ 45:832-838
6. Diebold U (2003) The surface science of titanium dioxide. Surf Sci Rep 48:53-229
7. 2 photocatalysis and related surface phenomena. Surf Sci Rep 63:515-582
8. Carp O, Huisman CL, Reller A (2004) Photoinduced reactivity of titanium dioxide. Prog Solid State Chem 32:33-177
9. 2 particles as a component of nanoparticle risk management. Toxicol Lett 171:99-110 (Pubitemid 47058824)
10. Jiang W, Mashayekhi H, Xing B (2009) Bacterial toxicity comparison between nano-and micro-scaled oxide particles. Environ Pollut 157:1619-1625
11. 2 nanoparticles to erythrocyte in vitro. Food Chem Toxicol 46:3626-3631
12. 2 nanoparticle emission from exterior facades into the aquatic environment. Environ Pollut 156:233-239
13. 2 nanoparticles from nanocomposites. Polym Degrad Stab 94:873-876
14. Vimonses V, Chong MN, Jin B (2010) Evaluation of the physical properties and photodegradation ability of titania nanocrystalline impregnated onto modified kaolin. Microporous Mesoporous Mater 132:201-209
15. Szabó T, Németh J, Dékány I (2003) Zinc oxide nanoparticles incorporated in ultrathin layer silicate films and their photocatalytic properties. Colloids Surf A 230:23-35
16. 2 nano-photocatalysts. Appl Clay Sci 53:646-649
17. 2-coated kaolin composites and their pigmentary properties. Powder Technol 196:122-125
18. 2/kaolinite composites and their photocatalytic activity for degradation of organic contaminants. Chem Eng J 172:936-943
19. 2 nanocomposites with photocatalytic activity for the degradation of model air pollutants. Appl Clay Sci 42:563-568
20. Chong MN, Vimonses V, Lei S, Jin B, Chow C, Saint C (2009) Synthesis and characterisation of novel titania impregnated kaolinite nano-photocatalyst. Microporous Mesoporous Mater 117:233-242
21. 2. J Hazard Mater 188:212-220
22. 2 composite as catalyst for CO2 photocatalytic reduction. Catal Today 161:105-109
23. 2 anatase surfaces. Phys Rev B 63:155409
24. 2 (001) 1×4 surface. Phys Rev B 65:119901
25. Tokarský J, Čapková P, Rafaja D, Klemm V, Valášková M, Kukutschová J, Tomášek V (2010) Adhesion of silver nanoparticles on the clay substrates; modeling and experiment. Appl Surf Sci 256:2841-2848
26. Valášková M, Simha Martynková G, Lešková J, Čapková P, Klemm V, Rafaja D (2008) Silver nanoparticles/montmorillonite composites prepared using nitrating reagent at water and glycerol. J Nanosci Nanotechnol 8:3050-3058
27. Rappe AK, Casewit CJ, Colwell KS, Goddard WA, Skiff WM (1992) UFF, a full periodic table force field for molecular mechanics and molecular dynamics simulations. J Am Chem Soc 114:10024-10035
28. Kitson DH, Hagler AT (1988) Theoretical studies of the structure and molecular dynamics of a peptide crystal. Biochemistry 27:5246-5257
29. Teppen BJ, Rasmussen K, Bertsch PM, Miller DM, Schafer L (1997) Molecular dynamics modeling of clay minerals. 1. Gibbsite, kaolinite, pyrophyllite, and beidellite. J Phys Chem B 101:1579-1587 (Pubitemid 127628030)
30. Teppen BJ, Yu CH, Newton SQ, Miller DM, Schäfer L (1998) Ab initio investigations pertaining to aluminum in tetrahedral octahedral sites of clay minerals. J Mol Struct 445:65-88 (Pubitemid 28202847)
31. Cygan RT, Liang JJ, Kalinichev AG (2004) Molecular models of hydroxide, oxyhydroxide, and clay phases and the development of a general force field. J Phys Chem B 108:1255-1266
32. Hwang S, Blanco M, Demiralp E, Cagin T, Goddard WA (2001) The MS-Q force field for clay minerals: application to oil production. J Phys Chem B 105:4122-4127
33. Mayo SL, Olafson BD, Goddard WA (1990) DREIDING: a generic forcefield. J Phys Chem 94:8897-8909
34. Rappe AK, Goddard WA (1991) Charge equilibration for molecular dynamics simulations. J Phys Chem 95:3358-3363
35. Veteška M, Pospíšil M, Melánová K, Beneš L, Zima V (2008) Structure analysis of hydrotalcite intercalated with pyrenetetrasulfonate; experiments and molecular modelling. J Mol Model 14:1119-1129
36. Kovář P, Pospíšil M, Malý P, Klika Z, Čapková P, Horáková P, Valáš ková M (2009) Molecular modeling of surface modification of Wyoming and Cheto montmorillonite by methylene blue. J Mol Model 15:1391-1396
37. Kulhánková L, Čapková P, De Valle RV, Poyato J, Pérez-Rodríguez JL, Lerf A (2008) Surface and interlayer structure of vermiculite intercalated with methyl viologen. J Mol Model 14:1183-1189
38. Bongiovanni R, Mazza D, Ronchetti S, Turcato EA (2006) The influence of water on the intercalation of epoxy monomers in Namontmorillonite. J Colloid Interface Sci 296:515-519
39. Hay PJ, Wadt WR (1985) Ab initio effective core potentials for molecular calculations. Potentials for K to Au including the outermost core orbitals. J Chem Phys 82:299-310
40. Hay PJ, Wadt WR (1985) Ab Initio effective core potentials for molecular calculations. Potentials for the transition metal atoms Sc to Hg. J Chem Phys 82:270-283
41. Becke AD (1988) Density-functional exchange-energy approximation with correct asymptotic behavior. Phys Rev A 38(6):3098-3100
42. Lee C, Yang W, Parr RG (1988) Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density. Phys Rev B 37:785-789
43. Frisch MJ, Trucks GW, Schlegel HB, Scuseria GE, Robb MA, Cheeseman JR, Scalmani G, Barone V, Mennucci B, Petersson GA, Nakatsuji H, Caricato M, Li X, Hratchian HP, Izmaylov AF, Bloino J, Zheng G, Sonnenberg JL, Hada M, Ehara M, Toyota K, Fukuda R, Hasegawa J, Ishida M, Nakajima T, Honda Y, Kitao O, Nakai H, Vreven T, Montgomery JA Jr., Peralta JE, Ogliaro F, Bearpark M, Heyd JJ, Brothers E, Kudin KN, Staroverov VN, Kobayashi R, Normand J, Raghavachari K, Rendell A, Burant JC, Iyengar SS, Tomasi J, Cossi M, Rega N, Millam JM, Klene M, Knox JE, Cross JB, Bakken V, Adamo C, Jaramillo J, Gomperts R, Stratmann RE, Yazyev O, Austin AJ, Cammi R, Pomelli C, Ochterski JW, Martin RL, Morokuma K, Zakrzewski VG, Voth GA, Salvador P, Dannenberg JJ, Dapprich S, Daniels AD, Farkas Ö, Foresman JB, Ortiz JV, Cioslowski J, Fox DJ (2009) Gaussian 09, revision A.1. Gaussian Inc., Wallingford
44. Neder RB, Burghammer M, Grasl T, Schulz H, Bram A, Fiedler S (1999) Refinement of the kaolinite structure from single-crystal synchrotron data. Clays Clay Miner 47:487-494
45. Howard CJ, Sabine TM, Dickson F (1991) Structural and thermal parameters for rutile and anatase. Acta Crystallogr B 47:462-468
46. Brady PV, Cygan RT, Nagy KL (1996) Molecular controls on kaolinite surface charge. J Colloid Interface Sci 183:356-364 (Pubitemid 26399608)
47. Panda AK, Mishra BG, Mishra DK, Singh RK (2010) Effect of sulphuric acid treatment on the physico-chemical characteristics of kaolin clay. Colloids Surf A 363:98-104
48. Ptáček P, Kubátová D, Havlica J, Brandštetr J, Šoukal F, Opravil T (2010) Isothermal kinetic analysis of the thermal decomposition of kaolinite: the thermogravimetric study. Thermochim Acta 501:24-29
49. Konan KL, Peyratout C, Smith A, Bonnet JP, Rossignol SS, Oyetola S (2009) Comparison of surface properties between kaolin and metakaolin in concentrated lime solutions. J Colloid Interface Sci 339:103-109
50. Castellano M, Turturro A, Riani P, Montanari T, Finocchio E, Ramis G, Busca G (2010) Bulk and surface properties of commercial kaolins. Appl Clay Sci 48:446-454