Adhesion mechanism of bisphenol A diglycidyl ether (BADGE) on an a-Fe2O3 (0001) surface

Ji Hye Lee; Youngson Choe; Seung Geol Lee

Journal of Industrial and Engineering Chemistry, Vol.53, 62-67, September, 2017

DOI10.1016/j.jiec.2017.03.047 Export Citation

Adhesion mechanism of bisphenol A diglycidyl ether (BADGE) on an a-Fe2O3 (0001) surface

Ji Hye Lee, Youngson Choe¹, and Seung Geol Lee^†

Department of Organic Material Science and Engineering, Pusan National University, 2, Busandaehak-ro 63beon gil, Geumjeong-gu, Busan 46241, Republic of Korea
¹Department of Chemical and Biomolecular Engineering, Pusan National University, 2, Busandaehak-ro 63beon gil, Geumjeong-gu, Busan 46241, Republic of Korea

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We investigated the adhesion behavior and electronic properties of an epoxy adhesive on an a-Fe2O3 (0001) surface using density functional theory (DFT). We found the significant attractive interactions including cation-π interactions between the aromatic rings and the Fe2O3 surface, and the electrostatic interactions between the O atom of the hydroxyl group and the Fe atoms of the Fe2O3 surface. Upon adsorption of the epoxy adhesive, local density of states (LDOS) analysis reveals an overall broadening of peaks as well as band gap narrowing, indicating that changes to the electronic properties of the surface occur along with charge transfer.

Keywords:Epoxy adhesive;Iron oxide surface;Adhesion mechanism;Polymer.metal interaction;Density functional theory

[References]

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Tsai SW, Patterson JM, Mater. Des., 8, 135 (1987)
Baur J, Silverman E, MRS Bull., 32, 328 (2007)
Ozaki T, Takeya H, Kume M, Sekine K, SAMPE J., 44, 6 (2008)
Witik RA, Payet J, Michaud V, Ludwig C, Manson JAE, Compos. Pt. A-Appl. Sci. Manuf., 42, 1694 (2011)
Cloud G, Proceedings of the 2016 Annual Conference on Experimental and Applied Mechanics, vol. 10, Springer Science + Business Media, New York, NY, 2016.
Fourche G, Polym. Eng. Sci., 35(12), 957 (1995)
Wake WC, Polymer, 19, 291 (1978)
Cognard J, C. R.Chim. 9 (2006) 13.
May CA, Tanaka Y, Epoxy Resins; Chemistry and Technology, M. Dekker, New York, 1973.
Petrie EM, Epoxy Adhesive Formulations, McGraw-Hill, New York, 2006.
Ho PS, Hahn PO, Bartha JW, Rubloff GW, Legoues FK, Silverman BD, J. Vac. Sci. Technol. A, 3, 739 (1985)
Bouchet J, Roche AA, J. Adhes., 78(9), 799 (2002)
Kozma L, Olefjord I, Mater. Sci. Technol., 3, 954 (1987)
Zhai LL, Ling GP, Li J, Wang YW, Mater. Lett., 60, 3031 (2006)
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Rider AN, Brack N, Andres S, Pigram PJ, J. Adhes. Sci. Technol., 18(10), 1123 (2004)
Rider AN, Int. J. Adhes. Adhes., 26, 67 (2006)
Underhill PR, Rider AN, DuQuesnay DL, Int. J. Adhes. Adhes., 23, 307 (2003)
Prolongo SG, Urena A, Int. J. Adhes. Adhes., 29, 23 (2009)
Bahlakeh G, Ghaffari M, Saeb MR, Ramezanzadeh B, De Proft F, Terryn H, J. Phys. Chem., 120, 11014 (2016)
Brunello GF, Lee JH, Lee SG, Choi JI, Harvey D, Jang SS, RSC Adv., 6, 69670 (2016)
Kresse G, Furthmuller J, Comput. Mater. Sci., 6, 15 (1996)
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Jeong E, Jung MJ, Lee SG, Kim HG, Lee YS, J. Ind. Eng. Chem., 43, 78 (2016)
Moon HS, Kwon S, Kwon SH, Cho M, Seo JG, Lee SG, RSC Adv., 6, 28607 (2016)
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Jin ML, Park S, Lee Y, Lee JH, Chung J, Kim JS, Kim JS, Kim SY, Jee E, Kim DW, Chung JW, Lee SG, Choi D, Jung HT, Kim DH, Adv. Mater., 29, 160597 (2017)
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Koh W, Choi JI, Jeong E, Lee SG, Jang SS, Curr. Appl. Phys., 14(12), 1748 (2014)
Kwon S, Choi JI, Lee SG, Jang SS, Comput. Mater. Sci., 95, 181 (2014)
Lee SG, Choi JI, Koh W, Jang SS, Appl. Clay Sci., 71, 73 (2013)
Blochl PE, Phys. Rev. B, 50, 17953 (1994)
Dudarev SL, Liechtenstein AI, Castell MR, Briggs GAD, Sutton AP, Phys. Rev. B, 56, 4900 (1997)
Dudarev SL, Botton GA, Savrasov SY, Humphreys CJ, Sutton AP, Phys. Rev. B, 57, 1505 (1998)
Monkhorst HJ, Pack JD, Phys. Rev. B, 13, 5188 (1976)
Alvarez-Ramirez F, Martinez-Magadan JM, Gomes JRB, Illas F, Surf. Sci., 558, 4 (2004)
Semoto T, Tsuji Y, Yoshizawa K, J. Phys. Chem., 115, 11701 (2011)
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Grimme S, Antony J, Ehrlich S, Krieg H, J. Chem. Phys., 132 (2010)
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Huda MN, Walsh A, Yan YF, Wei SH, Al-Jassim MM, J. Appl. Phys., 107 (210)
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de Leeuw NH, Cooper TG, Geochim. Cosmochim. Acta, 71, 1655 (2007)
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Fujimori A, Saeki M, Kimizuka N, Taniguchi M, Suga S, Phys. Rev. B, 34, 7318 (1986)
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[Referenced By]

[Related Articles]

[1] Harris B, Mater. Des., 12, 259 (1991)

[2] Tsai SW, Patterson JM, Mater. Des., 8, 135 (1987)

[3] Baur J, Silverman E, MRS Bull., 32, 328 (2007)

[4] Ozaki T, Takeya H, Kume M, Sekine K, SAMPE J., 44, 6 (2008)

[5] Witik RA, Payet J, Michaud V, Ludwig C, Manson JAE, Compos. Pt. A-Appl. Sci. Manuf., 42, 1694 (2011)

[6] Cloud G, Proceedings of the 2016 Annual Conference on Experimental and Applied Mechanics, vol. 10, Springer Science + Business Media, New York, NY, 2016.

[7] Fourche G, Polym. Eng. Sci., 35(12), 957 (1995)

[8] Wake WC, Polymer, 19, 291 (1978)

[9] Cognard J, C. R.Chim. 9 (2006) 13.

[10] May CA, Tanaka Y, Epoxy Resins; Chemistry and Technology, M. Dekker, New York, 1973.

[11] Petrie EM, Epoxy Adhesive Formulations, McGraw-Hill, New York, 2006.

[12] Ho PS, Hahn PO, Bartha JW, Rubloff GW, Legoues FK, Silverman BD, J. Vac. Sci. Technol. A, 3, 739 (1985)

[13] Bouchet J, Roche AA, J. Adhes., 78(9), 799 (2002)

[14] Kozma L, Olefjord I, Mater. Sci. Technol., 3, 954 (1987)

[15] Zhai LL, Ling GP, Li J, Wang YW, Mater. Lett., 60, 3031 (2006)

[16] Zhai LL, Ling G, Wang YW, Int. J. Adhes. Adhes., 28, 23 (2008)

[17] Rider AN, Brack N, Andres S, Pigram PJ, J. Adhes. Sci. Technol., 18(10), 1123 (2004)

[18] Rider AN, Int. J. Adhes. Adhes., 26, 67 (2006)

[19] Underhill PR, Rider AN, DuQuesnay DL, Int. J. Adhes. Adhes., 23, 307 (2003)

[20] Prolongo SG, Urena A, Int. J. Adhes. Adhes., 29, 23 (2009)

[21] Bahlakeh G, Ghaffari M, Saeb MR, Ramezanzadeh B, De Proft F, Terryn H, J. Phys. Chem., 120, 11014 (2016)

[22] Brunello GF, Lee JH, Lee SG, Choi JI, Harvey D, Jang SS, RSC Adv., 6, 69670 (2016)

[23] Kresse G, Furthmuller J, Comput. Mater. Sci., 6, 15 (1996)

[24] Perdew JP, Burke K, Wang Y, Phys. Rev. B, 54, 16533 (1996)

[25] Jeong E, Jung MJ, Lee SG, Kim HG, Lee YS, J. Ind. Eng. Chem., 43, 78 (2016)

[26] Moon HS, Kwon S, Kwon SH, Cho M, Seo JG, Lee SG, RSC Adv., 6, 28607 (2016)

[27] Lee JH, Kang SG, Kim IT, Kwon S, Lee I, Lee SG, Theor. Chem. Acc., 135, 1 (2016)

[28] Hwang DG, Jeong E, Lee SG, Carbon Lett., 20, 81 (2016)

[29] Jin ML, Park S, Lee Y, Lee JH, Chung J, Kim JS, Kim JS, Kim SY, Jee E, Kim DW, Chung JW, Lee SG, Choi D, Jung HT, Kim DH, Adv. Mater., 29, 160597 (2017)

[30] Park H, Noh SH, Lee JH, Lee WJ, Jaung JY, Lee SG, Han TH, Sci. Rep. UK 5 (2015).

[31] Kwon S, Lee SG, Carbon Lett., 16, 198 (2015)

[32] Koh W, Choi JI, Jeong E, Lee SG, Jang SS, Curr. Appl. Phys., 14(12), 1748 (2014)

[33] Kwon S, Choi JI, Lee SG, Jang SS, Comput. Mater. Sci., 95, 181 (2014)

[34] Lee SG, Choi JI, Koh W, Jang SS, Appl. Clay Sci., 71, 73 (2013)

[35] Blochl PE, Phys. Rev. B, 50, 17953 (1994)

[36] Dudarev SL, Liechtenstein AI, Castell MR, Briggs GAD, Sutton AP, Phys. Rev. B, 56, 4900 (1997)

[37] Dudarev SL, Botton GA, Savrasov SY, Humphreys CJ, Sutton AP, Phys. Rev. B, 57, 1505 (1998)

[38] Monkhorst HJ, Pack JD, Phys. Rev. B, 13, 5188 (1976)

[39] Alvarez-Ramirez F, Martinez-Magadan JM, Gomes JRB, Illas F, Surf. Sci., 558, 4 (2004)

[40] Semoto T, Tsuji Y, Yoshizawa K, J. Phys. Chem., 115, 11701 (2011)

[41] Bengtsson L, Phys. Rev. B, 59, 12301 (1999)

[42] Grimme S, Antony J, Ehrlich S, Krieg H, J. Chem. Phys., 132 (2010)

[43] Henkelman G, Arnaldsson A, Jonsson H, Comput. Mater. Sci., 36, 354 (2006)

[44] Mathew K, Sundararaman R, Letchworth-Weaver K, Arias TA, Hennig RG, J. Chem. Phys., 140 (2014)

[45] Huda MN, Walsh A, Yan YF, Wei SH, Al-Jassim MM, J. Appl. Phys., 107 (210)

[46] Rollmann G, Rohrbach A, Entel P, J. Hafner, Phys. Rev. B, 69 (2004)

[47] Rohrbach A, Hafner J, Kresse G, Phys. Rev. B, 70 (2004)

[48] Cornell RM, Schwertmann U, The Iron Oxides: Structure, Properties, Reactions, Occurrence, and Uses, VCH, Weinheim, New York, 1996.

[49] Wang XG, Weiss W, Shaikhutdinov SK, Ritter M, Petersen M, Wagner F, Schlogl R, Scheffler M, Phys. Rev. Lett., 81, 1038 (1998)

[50] Yin SX, Ma XY, Ellis DE, Surf. Sci., 601, 2426 (2007)

[51] Liu T, Xue LC, Guo X, Zheng CG, Fuel, 115, 179 (2014)

[52] Liao PL, Carter EA, J. Mater. Chem., 20, 6703 (2010)

[53] de Leeuw NH, Cooper TG, Geochim. Cosmochim. Acta, 71, 1655 (2007)

[54] Liu W, Ruiz VG, Zhang GX, Santra B, Ren XG, Scheffler M, Tkatchenko A, N. J. Phys., 15 (2013)

[55] Liu J, Carrasco J, Santra B, Michaelides A, Scheffler M, Tkatchenko A, Phys. Rev. B, 86 (2012)

[56] Carrasco J, Liu W, Michaelides A, Tkatchenko A, J. Chem. Phys., 140 (2014)

[57] Dzade NY, Roldan A, de Leeuw NH, Minerals, 4, 89 (2014)

[58] Smith DA, Heeg MJ, Heineman WR, Elder RC, J. Am. Chem. Soc., 106, 3053 (1984)

[59] Tossell JA, Am. Mineral., 65, 163 (1980)

[60] Uozumi T, Okada K, Kotani A, J. Electron Spectrosc. Relat. Phenom., 78, 103 (1996)

[61] Fujimori A, Saeki M, Kimizuka N, Taniguchi M, Suga S, Phys. Rev. B, 34, 7318 (1986)

[62] Ciccacci F, Braicovich L, Puppin E, Vescovo E, Phys. Rev. B, 44, 10444 (1991)

[63] Sandratskii LM, Uhl M, Kubler J, J. Phys. Condens. Matter, 8, 983 (1996)

[64] Catti M, Valerio G, Dovesi R, Phys. Rev. B, 51, 7441 (1995)