First principle quantum calculation of the hydroxylation of 2-member ring defect on the amorphous silica surfaces

Min Chan Kim

Journal of Industrial and Engineering Chemistry, Vol.19, No.3, 752-755, May, 2013

DOI10.1016/j.jiec.2012.11.015 Export Citation

First principle quantum calculation of the hydroxylation of 2-member ring defect on the amorphous silica surfaces

Min Chan Kim^†

Department of Chemical Engineering, Jeju National University, Jeju 690-756, Republic of Korea

E-mail:

This study was conducted to find out the initiation mechanism of the hydroxylation of the 2-member ring on the amorphous silica surface. To do this, ab-initio molecular dynamics simulations were performed based on the first principle quantum calculation. The results suggest that the hydroxylation is initiated through the adsorption of water molecule on the surface of acidic silicon atom. The reaction pathway, the transition state and the energy barrier of the ring opening reaction were determined using the nudged elastic band method and dimer method. The present reaction mechanism and energy barrier were quite different from the previous cluster calculations.

Keywords:Hydroxylation;Amorphous silica surface;Quantum calculation;Molecular dynamics

[References]

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Masini P, Bernasconi M, Journal of Physics: Condensed Matter., 14, 4133 (2002)
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Ma Y, Foster AS, Nieminen RM, Journal of Chemical Physics., 122, 144709 (2005)
Rimola A, Ugliengo P, Journal of Chemical Physics., 128, 204702 (2008)
Miyazaki S, Hamamoto Y, Yoshida E, Ikeda M, Hirose M, Thin Solid Films, 369(1-2), 55 (2000)
Mazen F, Baron T, Bremond G, Buffet N, Rochat N, Mur P, Semeria MN, J. Electrochem. Soc., 150(3), G203 (2003)
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Michalske TA, Bunker BC, Journal of Applied Physics., 56, 2686 (1984)
Sheppard D, Terrell R, Henkelman G, Journal of Chemical Physics., 128, 134106 (2008)
Henkelman G, Jonsson H, J. Chem. Phys., 111(15), 7010 (1999)
Kuo CL, Hwang GS, Physical Review Letters., 97, 066101 (2006)
Perdew JP, Wang Y, Physical Review B., 45, 13244 (1992)
Kresse G, Furthmuller J, VASP the Guide, Vienna University of Technology (2001)
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Bunker BC, Haaland DM, Michalske TA, Smith WL, Surface Science., 222, 95 (1989)

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[1] Ferrari AM, Garrone E, Spoto G, Ugliengo P, Zecchina A, Surface Science., 323, 151 (1995)

[2] Masini P, Bernasconi M, Journal of Physics: Condensed Matter., 14, 4133 (2002)

[3] Du MH, Kolchin A, Cheng HP, J. Chem. Phys., 119(13), 6418 (2003)

[4] Ma Y, Foster AS, Nieminen RM, Journal of Chemical Physics., 122, 144709 (2005)

[5] Rimola A, Ugliengo P, Journal of Chemical Physics., 128, 204702 (2008)

[6] Miyazaki S, Hamamoto Y, Yoshida E, Ikeda M, Hirose M, Thin Solid Films, 369(1-2), 55 (2000)

[7] Mazen F, Baron T, Bremond G, Buffet N, Rochat N, Mur P, Semeria MN, J. Electrochem. Soc., 150(3), G203 (2003)

[8] Baron T, Mazen F, Busseret C, Souifi A, Mur P, Fournel F, Se´me´ ria MN, Moriceau H, Aspard B, Gentile P, Magnea N, Microelectronic Engineering., 61, 511 (2002)

[9] Michalske TA, Bunker BC, Journal of Applied Physics., 56, 2686 (1984)

[10] Sheppard D, Terrell R, Henkelman G, Journal of Chemical Physics., 128, 134106 (2008)

[11] Henkelman G, Jonsson H, J. Chem. Phys., 111(15), 7010 (1999)

[12] Kuo CL, Hwang GS, Physical Review Letters., 97, 066101 (2006)

[13] Perdew JP, Wang Y, Physical Review B., 45, 13244 (1992)

[14] Kresse G, Furthmuller J, VASP the Guide, Vienna University of Technology (2001)

[15] Kuo CL, Lee S, Hwang GS, Physical Review Letters., 100, 076104 (2008)

[16] Bunker BC, Haaland DM, Michalske TA, Smith WL, Surface Science., 222, 95 (1989)