Mechanism of Hydroxyl Radical Generation from a Silica Surface: Molecular Orbital Calculations

Journal of Physical Chemistry B - Tập 109 Số 46 - Trang 21796-21807 - 2005
Jayakumar Narayanasamy1, James D. Kubicki1
1Department of Geosciences and the Earth and Environmental Systems Institute, The Pennsylvania State University, University Park, Pennsylvania 16802

Tóm tắt

Từ khóa


Tài liệu tham khảo

Silica, 1997, IARC Monographs on the Evaluation of the Carcinogenic Risk of Chemicals to Humans 68

Fubini B., 1999, Chem. Soc. Rev., 28, 373, 10.1039/a805639k

Fubini B., 1987, Inorg. Chim. Acta, 138, 193, 10.1016/S0020-1693(00)81222-0

Fubini B., 1989, Inorg. Chim. Acta, 162, 187, 10.1016/S0020-1693(00)83145-X

Fubini B., 1990, Toxicol. Ind. Health, 6, 571

Vallyathan V., 1991, J. Toxicol. Environ. Health., 33, 303, 10.1080/15287399109531529

Janssen Y., 1992, J. Biol. Chem., 267, 10625, 10.1016/S0021-9258(19)50063-1

Castranova V., 1996, Silica and Silica Induced Lung Diseases

Dalal N. S., 1995, Free Radical Biol. Med., 18, 11, 10.1016/0891-5849(94)E0094-Y

Hasegawa M., 1995, Powder Technol., 85, 269, 10.1016/0032-5910(96)80150-1

Fubini B., 1998, The Surface Properties of Silicas

Schrader R., 1969, Z. Anorg. Allg. Chem., 365, 191, 10.1002/zaac.19693650314

Hochstrasser G., 1972, Surf. Sci., 32

Murashov V., 2003, J. Mol. Struct., 650, 141, 10.1016/S0022-2860(03)00098-X

Rignanese G.-M., 2000, Phys. Rev. B, 61, 13255

Saruwatari K., 2004, Phys. Chem. Miner., 31, 176, 10.1007/s00269-004-0382-2

Kita I., 1982, J. Geophys. Rev., 87, 10789, 10.1029/JB087iB13p10789

Wakita H., 1980, Science, 210, 188, 10.1126/science.210.4466.188

Fubini B., 2001, J. Environ. Pathol., Toxicol. Oncol., 20, 97, 10.1615/JEnvironPatholToxicolOncol.v20.iSuppl.1.90

Castranova V., 1996, Appl. Occup. Environ. Hyg., 11, 937, 10.1080/1047322X.1996.10389993

Vallyathan V., 1988, Am. Rev. Respir. Dis., 162, 187

Pel'menshchikov A. G., 1992, J. Phys. Chem., 96, 7422, 10.1021/j100197a053

Pelmenschikov A., 2001, J. Phys. Chem. A, 105, 9528, 10.1021/jp011820g

Kubicki J. D., 1996, Am. Mineral., 81, 789, 10.2138/am-1996-7-801

Vitiello M., 2000, J. Phys. Chem. A, 104, 4674, 10.1021/jp993214f

Murashov V., 2003, J. Mol. Struct., 650, 141, 10.1016/S0022-2860(03)00098-X

Pelmenschikov A., 2000, J. Phys. Chem. B, 104, 5779, 10.1021/jp994097r

Frisch M. J., 2004, Gaussian 03, revision C.01

Becke A. D., 1993, J. Chem. Phys., 98, 5648, 10.1063/1.464913

Foresman J. B., 1996, Exploring Chemistry with Electronic Structure Methods, 2

Wong M. W., 1996, Chem. Phys. Lett., 256, 391, 10.1016/0009-2614(96)00483-6

Moller C., 1934, Phys. Rev., 46, 618, 10.1103/PhysRev.46.618

Schlegel H. B., 1982, J. Comput. Chem., 3, 214, 10.1002/jcc.540030212

Zhang S., 2001, version 1.0

Garrett B. C., 1979, J. Chem. Phys., 70, 1593, 10.1063/1.437698

Garrett B. C., 1980, J. Phys. Chem., 84, 1730, 10.1021/j100450a013

Truhlar D. G., 1980, Acc. Chem. Res., 13, 440, 10.1021/ar50156a002

Iler R. K., 1979, Polymerization, Colloid and Surface Properties and Biochemistry

Mozzi R. L., 1969, J. Appl. Crystallogr., 2, 164, 10.1107/S0021889869006868

Eitel, W.Silicate Structures; Silicate Science 1; Academic Press:  New York, 1964.

Glidewell C., 1973, Inorg. Chim. Acta Rev., 7, 69, 10.1016/0073-8085(73)80165-2

Narten A. H., 1972, J. Chem. Phys., 56, 1905, 10.1063/1.1677473

Mysen B. O., 1986, Chem. Geol., 57, 303, 10.1016/0009-2541(86)90056-2

Kubicki J. D., 1995, Geochim. Cosmochim. Acta, 59, 4791, 10.1016/0016-7037(95)00325-8

Bjornstrom J., 2003, Chem. Phys. Lett., 380, 165, 10.1016/j.cplett.2003.08.118

Du Q., 1994, Phys. Rev. Lett., 72, 238, 10.1103/PhysRevLett.72.238

Scherer J. R., 1978, Advances in Infrared and Raman Spectroscopy, 5

Giguere P. A., 1984, J. Raman. Spectrosc., 15, 354, 10.1002/jrs.1250150513

Henderson M. A., 2002, Surf. Sci. Rep., 46, 1, 10.1016/S0167-5729(01)00020-6

Jentys A., 1989, J. Phys. Chem., 93, 4837, 10.1021/j100349a032

Parker L. M., 1993, Zeolites, 13, 107, 10.1016/0144-2449(93)90069-F

Marchese L., 1993, J. Phys. Chem., 97, 8109, 10.1021/j100133a001

Jobic H., 1992, J. Phys. Chem., 96, 1540, 10.1021/j100183a010

Kubelkova L., 1990, J. Catal., 124, 441, 10.1016/0021-9517(90)90191-L

Mirth G., 1990, J. Chem. Soc., Faraday Trans., 86, 3039, 10.1039/ft9908603039

Jacobs W. P. J. H., 1992, Zeolites, 12, 315, 10.1016/S0144-2449(05)80301-X

Morrow B. A., 1992, J. Phys. Chem., 96, 1395, 10.1021/j100182a068

Novak A., 1974, Hydrogen Bonding in Solids

Casanovas J., 2000, Chem. Phys. Lett., 326, 523, 10.1016/S0009-2614(00)00818-6

Kubicki J. D., 2004, Geochim. Cosmochim. Acta, 68, 3909, 10.1016/j.gca.2004.03.027

Sykes D., 1997, J. Phys. Chem. A, 101, 2715, 10.1021/jp963891z

Lopez N., 1999, J. Phys. Chem. B, 103, 1712, 10.1021/jp9840174

Lopez N., 2000, J. Phys. Chem. B, 104, 5471, 10.1021/jp000284+

Vitiello M., 2000, J. Phys. Chem. A, 104, 4674, 10.1021/jp993214f

Flanigen E. M., 1978, Nature, 271, 512, 10.1038/271512a0

Fubini B., 1999, Chem. Res. Toxicol., 12, 737, 10.1021/tx980261a

Boys S. F., 1970, Mol. Phys, 19, 553, 10.1080/00268977000101561

Simon S., 1996, J. Chem. Phys., 105, 11024, 10.1063/1.472902

Tarasevich Y. I., 2001, Colloid J., 63, 224, 10.1023/A:1016642226216

Radtsig V. A., 2001, Kinet. Catal., 42, 55, 10.1023/A:1004800813099

Johnston H. S., 1966, Gas-Phase Reaction Rate Theory

Glendening E. D., 1999, WI

Shoemaker D. A., 1995, Scand. J. Work, Environ. Health., 21, 15, 10.5271/sjweh.3

Castranova V., 1997, Environ. Health Perspect., 105, 1319

Benson R. E., 1958, J. Phys. Chem., 62, 840, 10.1021/j150565a018

Hasegawa M., 1995, Powder Technol., 85, 269, 10.1016/0032-5910(96)80150-1

Laffers R., 2005, 229th National Meeting of the American Chemical Society

Hume L. A., 1992, Am. Mineral., 77, 1125

Konecny R., 2001, J. Environ. Pathol., Toxicol. Oncol., 20, 119, 10.1615/JEnvironPatholToxicolOncol.v20.iSuppl.1.110