Periodic density functional theory study of water adsorption on the α-quartz (101) surface

Journal of Physical Chemistry C

Volumn 115, Issue 13, 2011, Pages 5756-5766

  Bandura, A V ^a   Kubicki, J D ^b   Sofo, J O ^b  

^a ST PETERSBURG STATE UNIVERSITY   (Russian Federation)

^b PENNSYLVANIA STATE UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ADSORPTION ENERGIES; ADSORPTION SITE; ATOMIC DISPLACEMENT; ATOMIC STRUCTURE; DENSE MONOLAYERS; DISSOCIATION ENERGIES; EXPERIMENTAL DATA; FORMATION ENERGIES; INITIAL POSITION; META-STABLE STATE; PERIODIC DENSITY FUNCTIONAL THEORY; PLANE WAVE DENSITY FUNCTIONAL THEORY; PROTONATED; QUARTZ DISSOLUTION; SILANOL GROUPS; SILOXANE BONDS; STABLE STRUCTURES; SURFACE BRIDGING; SURFACE ENERGIES; VIBRATIONAL BANDS; VIBRATIONAL FREQUENCIES; WATER ADSORPTION;

ACTIVATION ENERGY; ADSORPTION; ATOMS; DENSITY FUNCTIONAL THEORY; DISSOLUTION; HYDROLYSIS; MONOLAYERS; QUARTZ; SURFACE CHEMISTRY;

DEWATERING;

EID: 79953714020     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp1106636     Document Type: Article

References (69)

1. Burneau, A. and Gallas, J. P. In The Surface Properties of Silicas; Legrand, A. P., Ed.; Wiley: New York, 1998; p 147.
2. Adsorption on silica surfaces; Papirer, E., Ed.; Dekker: NY, 2000.
3. Mukhopadhyay, A. B.; Dolg, M. J. Chem. Phys. 2004, 120, 8734
4. Konecny, R.; Leonard, S.; Shi, X.; Robinson, V.; Castranova, V. J. Environ. Pathol. Toxicol. Oncol. 2001, 20, 119
5. Murashov, V. V. J. Phys. Chem. B 2005, 109, 4144
6. Murashov, V. V.; Demchuk, E. J. Phys. Chem. B 2005, 109, 10835
7. Lopes, P. E. M.; Demchuk, E.; Mackerell, A. D., Jr. Int. J. Quantum Chem. 2009, 109, 50
8. de Leeuw, N. H. J. Phys. Chem. B 2001, 105, 9747
9. Rignanese, G.-M.; De Vita, A.; Charlier, J.-C.; Gonze, X.; Car, R. Phys. Rev. B 2000, 61, 13250
10. Rignanese, G.-M.; Charlier, J.-C.; Gonze, X. Phys. Chem. Chem. Phys. 2004, 6, 1920
11. Goumans, T. P. M.; Wander, A.; Brown, W. A.; Catlow, C. R. A. Phys. Chem. Chem. Phys. 2007, 9, 2146
12. Yang, J.; Wang, E. G. Phys. Rev. B 2006, 73, 035406
13. Leung, K.; Nielsen, I. M. B.; Criscenti, L. J. J. Am. Chem. Soc. 2009, 131, 18359
14. Cheng, H.-P.; Wang, L.-L.; Du, M.-H.; Cao, Ch.; Wan, Y.-X.; He, Y.; Muralidharan, K.; Greenlee, G.; Kolchin, A. J. Comput.-Aided Mater. Des. 2006, 13, 161
15. Bickmore, B. R.; Wheeler, J. C.; Bates, B.; Nagy, K. L.; Eggett, D. L. Geochim. Cosmochim. Acta 2008, 72, 4521
16. Criscenti, L. J.; Kubicki, J. D.; Brantley, S. L. J. Phys. Chem. A 2006, 110, 198
17. Morrow, Ch. P.; Nangia, Sh.; Garrison, B. J. J. Phys. Chem. A 2009, 113, 1343
18. Ma, Y.; Foster, A. S.; Nieminen, R. M. J. Chem. Phys. 2005, 122, 144709
19. Schaffer, Ch. L.; Thomson, K. T. J. Phys. Chem. C 2008, 112, 12653
20. Adeagbo, W. A.; Doltsinis, N. L. Chem. Phys. Chem. 2008, 9, 994
21. Rustad, J. R.; Hay, B. P. Geochim. Cosmochim. Acta 1995, 59, 1251
22. Rustad, J. R.; Wasserman, E.; Felmy, A. R.; Wilke, C. J. Colloid Interface Sci. 1998, 198, 119
23. de Leeuw, N. H.; Higgins, F. M.; Parker, S. C. J. Phys. Chem. B 1999, 103, 1270
24. Baram, P. S.; Parker, S. C. Philos. Mag. B 1996, 73, 49
25. Levine, S. M.; Garofalini, S. H. In Defects in Glasses, Proc. Mater. Research Soc. Symp. 61; Galeener, F. L.; Griscom, D. L.; Weber, M. J., Eds.; Materials Research Society: Pittsburgh, PA, 1985; pp 28 ? 37.
26. Ceresoli, D.; Bernasconi, M.; Iarlori, S.; Parrinello, M.; Tosatti, E. Phys. Rev. Lett. 2000, 84, 3887
27. Lorenz, C. D.; Crozier, P. S.; Anderson, J. A.; Travesset, A. J. Phys. Chem. C 2008, 112, 10222
28. Leed, E. A.; Pantano, C. G. J. Non-Cryst. Solids 2003, 325, 48
29. Leed, E. A.; Sofo, J. O.; Pantano, C. G. Phys. Rev. B 2005, 72, 155427
30. Mahadevan, T. S.; Garofalini, S. H. J. Phys. Chem. C 2008, 112, 1507
31. Lockwood, G. K.; Garofalini, S. H. J. Chem. Phys. 2009, 131, 074703
32. van Duin, A. C. T.; Strachan, A.; Stewman, Sh.; Zhang, Q.; Xu, X.; Goddard, W. A., III J. Phys. Chem. A 2003, 107, 3803
33. Fogarty, J. C.; Aktulga, H. M.; Grama, A. Y.; van Duin, A. C. T; Pandit, S. A. J. Chem. Phys. 2010, 132, 174704
34. Cygan, R. T.; Liang, J. J.; Kalinichev, A. G. J. Phys. Chem. B 2004, 108, 1255
35. Lopes, P. E. M.; Murashov, V.; Tazi, M.; Demchuk, E.; MacKerell, A. D., Jr. J. Phys. Chem. B 2006, 110, 2782
36. Tilocca, A.; Selloni, A. J. Chem. Phys. 2003, 119, 7445
37. Bart, F.; Gautier, M. Surf. Sci. Lett. 1994, 311, L671
38. Janossy, I.; Menyhard, M. Surf. Sci. 1971, 25, 647
39. Schlegel, M. L.; Nagy, K. L.; Fenter, P.; Sturchio, N. C. Geochim. Cosmochim. Acta 2002, 66, 3037
40. Du, Q.; Freysz, E.; Shen, Y. R. Phys. Rev. Lett. 1994, 72, 238
41. Kresse, G.; Furthmaller, J. Phys. Rev. B 1996, 54, 11169
42. Kresse, G.; Furthmaller, J. Vasp the Guide; Institut far Materialphysik, Universitat Wien: Vienna, Austria, 2003.
43. Perdew, J. P.; Burke, K.; Ernzerhof, M. Phys. Rev. Lett. 1996, 77, 3865
44. Kresse, G.; Joubert, J. Phys. Rev. B 1999, 59, 1758
45. Blachl, P. E. Phys. Rev. B 1994, 50, 17953
46. Monkhorst, H. J.; Pack, J. D. Phys. Rev. B 1976, 13, 5188
47. Kihara, K. Eur. J. Mineral. 1990, 2, 63
48. Liu, L. Mech. Mater. 1993, 14, 283
49. Thermal Constants of Substances; Glushko, V. P.; Medvedev, V. A.; Gurvich, L. V., Eds.; Wiley: New York, 1999.
50. Weinberg, Z. A.; Ruboff, G. W.; Bossous, E. Phys. Rev. B 1979, 19, 3107
51. Murnaghan, F. D. Proc. Nat. Acad. Sci. 1944, 30, 244
52. Evarestov, R. A. Quantum Chemistry of Solids. The LCAO First Principles Treatment of Crystals; Springer Series in Solid State Sciences; Springer: Heidelberg, 2007; Vol. 153.
53. Liu, F.; Garofalini, S. H.; King-Smith, R. D.; Vanderbilt, D. Phys. Rev. B 1994, 49, 12528
54. Yao, H.; Ouyang, L.; Ching, W.-Y. J. Am. Ceram. Soc. 2007, 90, 3194
55. Demichelis, R.; Civalleri, B.; Ferrabone, M.; Dovesi, R. Int. J. Quantum Chem. 2010, 110, 406
56. Zicovich-Wilson, C. M.; Pascale, F.; Roetti, C.; Saunders, V. R.; Orlando, R.; Dovesi, R. J. Comput. Chem. 2004, 25, 1873
57. Fubini, B.; Areán, C. O. Chem. Soc. Rev. 1999, 28, 373
58. Fubini, B.; Zanetti, G.; Altilia, S.; Tiozzo, R.; Lison, D.; Saffiotti, U. Chem. Res. Toxicol. 1999, 12, 737
59. Sverjensky, D. A.; Sahai, N. Geochim. Cosmochim. Acta 1998, 62, 3703
60. Bolis, V.; Fubini, B.; Coluccia, S; Mostacci, E. J. Therm. Anal. 1985, 30, 1283
61. Fubini, B.; Bolis, V.; Cavenago, A.; Garrone, E.; Ugliengo, P. Langmuir 1993, 9, 2712
62. Gervais, F.; Piriou, B. Phys. Rev. B 1975, 11, 3944
63. Gonze, X.; Allan, D. C.; Teter, M. P. Phys. Rev. Lett. 1992, 68, 3603
64. Novak, A. In Structure and Bonding 18: Large Molecules; Dunitz, J. D.; Hemmerich, P.; Holm, R. H.; Ibers, J. A.; Jorgensen, C. K.; Neilands, J. B.; Reinen, D.; Williams, R. J. P., Eds.; Springer: New York, 1974; pp 177 ? 216.
65. Kubicki, J. D.; Sykes, D.; Rossman, G. R. Phys. Chem. Miner. 1993, 20, 425
66. Fripiat, J. I. In Soluble silicates; Falcone, J. S., Ed.; ACS Symposium Series 194, 1982; pp 165 ? 184.
67. Yates, J. T., Jr. Surf. Sci. 2004, 565, 103
68. Wovchko, E. A; Camp, J. C.; Glass, J. A., Jr.; Yates, J. T., Jr. Langmuir 1995, 11, 2592
69. Blum, A. E.; Stillings, L. L. In Chemical Weathering Rates of Silicate Minerals; White, A. F.; Brantley, S. L., Eds.; Min. Soc. Am. Reviews in Mineralogy, 1995; Vol. 31, pp 291 ? 352.