A Density Functional Tight Binding Study of Acetic Acid Adsorption on Crystalline and Amorphous Surfaces of Titania

We present a comparative density functional tight binding study of an organic molecule attachment to TiO2 via a carboxylic group, with the example of acetic acid. For the first time, binding to low-energy surfaces of crystalline anatase (101), rutile (110) and (B)-TiO2 (001), as well as to the surf...
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Autor*in:	Sergei Manzhos [verfasserIn] Giacomo Giorgi [verfasserIn] Koichi Yamashita [verfasserIn]

Format:	E-Artikel
Sprache:	Englisch

Erschienen:	2015

Schlagwörter:	titanium dioxide anatase rutile (B)-TiO2 amorphous TiO2 acetic acid adsorption dye-sensitized solar cells density functional tight binding

Übergeordnetes Werk:	In: Molecules - MDPI AG, 2003, 20(2015), 2, Seite 3371-3388
Übergeordnetes Werk:	volume:20 ; year:2015 ; number:2 ; pages:3371-3388

Links:	Link aufrufen Link aufrufen Link aufrufen Journal toc

DOI / URN:	10.3390/molecules20023371

Katalog-ID:	DOAJ012565644

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allfields	10.3390/molecules20023371 doi (DE-627)DOAJ012565644 (DE-599)DOAJ0d83b73f2c6d4c8f9183e935a5aac476 DE-627 ger DE-627 rakwb eng QD241-441 Sergei Manzhos verfasserin aut A Density Functional Tight Binding Study of Acetic Acid Adsorption on Crystalline and Amorphous Surfaces of Titania 2015 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier We present a comparative density functional tight binding study of an organic molecule attachment to TiO2 via a carboxylic group, with the example of acetic acid. For the first time, binding to low-energy surfaces of crystalline anatase (101), rutile (110) and (B)-TiO2 (001), as well as to the surface of amorphous (a-) TiO2 is compared with the same computational setup. On all surfaces, bidentate configurations are identified as providing the strongest adsorption energy, Eads = −1.93, −2.49 and −1.09 eV for anatase, rutile and (B)-TiO2, respectively. For monodentate configurations, the strongest Eads = −1.06, −1.11 and −0.86 eV for anatase, rutile and (B)-TiO2, respectively. Multiple monodentate and bidentate configurations are identified on a-TiO2 with a distribution of adsorption energies and with the lowest energy configuration having stronger bonding than that of the crystalline counterparts, with Eads up to −4.92 eV for bidentate and −1.83 eV for monodentate adsorption. Amorphous TiO2 can therefore be used to achieve strong anchoring of organic molecules, such as dyes, that bind via a -COOH group. While the presence of the surface leads to a contraction of the band gap vs. the bulk, molecular adsorption caused no appreciable effect on the band structure around the gap in any of the systems. titanium dioxide anatase rutile (B)-TiO2 amorphous TiO2 acetic acid adsorption dye-sensitized solar cells density functional tight binding Organic chemistry Giacomo Giorgi verfasserin aut Koichi Yamashita verfasserin aut In Molecules MDPI AG, 2003 20(2015), 2, Seite 3371-3388 (DE-627)311313132 (DE-600)2008644-1 14203049 nnns volume:20 year:2015 number:2 pages:3371-3388 https://doi.org/10.3390/molecules20023371 kostenfrei https://doaj.org/article/0d83b73f2c6d4c8f9183e935a5aac476 kostenfrei http://www.mdpi.com/1420-3049/20/2/3371 kostenfrei https://doaj.org/toc/1420-3049 Journal toc kostenfrei GBV_USEFLAG_A SYSFLAG_A GBV_DOAJ SSG-OLC-PHA GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_39 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_63 GBV_ILN_65 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_95 GBV_ILN_105 GBV_ILN_110 GBV_ILN_151 GBV_ILN_161 GBV_ILN_170 GBV_ILN_206 GBV_ILN_213 GBV_ILN_224 GBV_ILN_230 GBV_ILN_285 GBV_ILN_293 GBV_ILN_602 GBV_ILN_2005 GBV_ILN_2009 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2055 GBV_ILN_2111 GBV_ILN_4012 GBV_ILN_4037 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4249 GBV_ILN_4305 GBV_ILN_4306 GBV_ILN_4307 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4338 GBV_ILN_4367 GBV_ILN_4700 AR 20 2015 2 3371-3388
spelling	10.3390/molecules20023371 doi (DE-627)DOAJ012565644 (DE-599)DOAJ0d83b73f2c6d4c8f9183e935a5aac476 DE-627 ger DE-627 rakwb eng QD241-441 Sergei Manzhos verfasserin aut A Density Functional Tight Binding Study of Acetic Acid Adsorption on Crystalline and Amorphous Surfaces of Titania 2015 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier We present a comparative density functional tight binding study of an organic molecule attachment to TiO2 via a carboxylic group, with the example of acetic acid. For the first time, binding to low-energy surfaces of crystalline anatase (101), rutile (110) and (B)-TiO2 (001), as well as to the surface of amorphous (a-) TiO2 is compared with the same computational setup. On all surfaces, bidentate configurations are identified as providing the strongest adsorption energy, Eads = −1.93, −2.49 and −1.09 eV for anatase, rutile and (B)-TiO2, respectively. For monodentate configurations, the strongest Eads = −1.06, −1.11 and −0.86 eV for anatase, rutile and (B)-TiO2, respectively. Multiple monodentate and bidentate configurations are identified on a-TiO2 with a distribution of adsorption energies and with the lowest energy configuration having stronger bonding than that of the crystalline counterparts, with Eads up to −4.92 eV for bidentate and −1.83 eV for monodentate adsorption. Amorphous TiO2 can therefore be used to achieve strong anchoring of organic molecules, such as dyes, that bind via a -COOH group. While the presence of the surface leads to a contraction of the band gap vs. the bulk, molecular adsorption caused no appreciable effect on the band structure around the gap in any of the systems. titanium dioxide anatase rutile (B)-TiO2 amorphous TiO2 acetic acid adsorption dye-sensitized solar cells density functional tight binding Organic chemistry Giacomo Giorgi verfasserin aut Koichi Yamashita verfasserin aut In Molecules MDPI AG, 2003 20(2015), 2, Seite 3371-3388 (DE-627)311313132 (DE-600)2008644-1 14203049 nnns volume:20 year:2015 number:2 pages:3371-3388 https://doi.org/10.3390/molecules20023371 kostenfrei https://doaj.org/article/0d83b73f2c6d4c8f9183e935a5aac476 kostenfrei http://www.mdpi.com/1420-3049/20/2/3371 kostenfrei https://doaj.org/toc/1420-3049 Journal toc kostenfrei GBV_USEFLAG_A SYSFLAG_A GBV_DOAJ SSG-OLC-PHA GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_39 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_63 GBV_ILN_65 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_95 GBV_ILN_105 GBV_ILN_110 GBV_ILN_151 GBV_ILN_161 GBV_ILN_170 GBV_ILN_206 GBV_ILN_213 GBV_ILN_224 GBV_ILN_230 GBV_ILN_285 GBV_ILN_293 GBV_ILN_602 GBV_ILN_2005 GBV_ILN_2009 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2055 GBV_ILN_2111 GBV_ILN_4012 GBV_ILN_4037 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4249 GBV_ILN_4305 GBV_ILN_4306 GBV_ILN_4307 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4338 GBV_ILN_4367 GBV_ILN_4700 AR 20 2015 2 3371-3388
allfields_unstemmed	10.3390/molecules20023371 doi (DE-627)DOAJ012565644 (DE-599)DOAJ0d83b73f2c6d4c8f9183e935a5aac476 DE-627 ger DE-627 rakwb eng QD241-441 Sergei Manzhos verfasserin aut A Density Functional Tight Binding Study of Acetic Acid Adsorption on Crystalline and Amorphous Surfaces of Titania 2015 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier We present a comparative density functional tight binding study of an organic molecule attachment to TiO2 via a carboxylic group, with the example of acetic acid. For the first time, binding to low-energy surfaces of crystalline anatase (101), rutile (110) and (B)-TiO2 (001), as well as to the surface of amorphous (a-) TiO2 is compared with the same computational setup. On all surfaces, bidentate configurations are identified as providing the strongest adsorption energy, Eads = −1.93, −2.49 and −1.09 eV for anatase, rutile and (B)-TiO2, respectively. For monodentate configurations, the strongest Eads = −1.06, −1.11 and −0.86 eV for anatase, rutile and (B)-TiO2, respectively. Multiple monodentate and bidentate configurations are identified on a-TiO2 with a distribution of adsorption energies and with the lowest energy configuration having stronger bonding than that of the crystalline counterparts, with Eads up to −4.92 eV for bidentate and −1.83 eV for monodentate adsorption. Amorphous TiO2 can therefore be used to achieve strong anchoring of organic molecules, such as dyes, that bind via a -COOH group. While the presence of the surface leads to a contraction of the band gap vs. the bulk, molecular adsorption caused no appreciable effect on the band structure around the gap in any of the systems. titanium dioxide anatase rutile (B)-TiO2 amorphous TiO2 acetic acid adsorption dye-sensitized solar cells density functional tight binding Organic chemistry Giacomo Giorgi verfasserin aut Koichi Yamashita verfasserin aut In Molecules MDPI AG, 2003 20(2015), 2, Seite 3371-3388 (DE-627)311313132 (DE-600)2008644-1 14203049 nnns volume:20 year:2015 number:2 pages:3371-3388 https://doi.org/10.3390/molecules20023371 kostenfrei https://doaj.org/article/0d83b73f2c6d4c8f9183e935a5aac476 kostenfrei http://www.mdpi.com/1420-3049/20/2/3371 kostenfrei https://doaj.org/toc/1420-3049 Journal toc kostenfrei GBV_USEFLAG_A SYSFLAG_A GBV_DOAJ SSG-OLC-PHA GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_39 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_63 GBV_ILN_65 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_95 GBV_ILN_105 GBV_ILN_110 GBV_ILN_151 GBV_ILN_161 GBV_ILN_170 GBV_ILN_206 GBV_ILN_213 GBV_ILN_224 GBV_ILN_230 GBV_ILN_285 GBV_ILN_293 GBV_ILN_602 GBV_ILN_2005 GBV_ILN_2009 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2055 GBV_ILN_2111 GBV_ILN_4012 GBV_ILN_4037 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4249 GBV_ILN_4305 GBV_ILN_4306 GBV_ILN_4307 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4338 GBV_ILN_4367 GBV_ILN_4700 AR 20 2015 2 3371-3388
allfieldsGer	10.3390/molecules20023371 doi (DE-627)DOAJ012565644 (DE-599)DOAJ0d83b73f2c6d4c8f9183e935a5aac476 DE-627 ger DE-627 rakwb eng QD241-441 Sergei Manzhos verfasserin aut A Density Functional Tight Binding Study of Acetic Acid Adsorption on Crystalline and Amorphous Surfaces of Titania 2015 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier We present a comparative density functional tight binding study of an organic molecule attachment to TiO2 via a carboxylic group, with the example of acetic acid. For the first time, binding to low-energy surfaces of crystalline anatase (101), rutile (110) and (B)-TiO2 (001), as well as to the surface of amorphous (a-) TiO2 is compared with the same computational setup. On all surfaces, bidentate configurations are identified as providing the strongest adsorption energy, Eads = −1.93, −2.49 and −1.09 eV for anatase, rutile and (B)-TiO2, respectively. For monodentate configurations, the strongest Eads = −1.06, −1.11 and −0.86 eV for anatase, rutile and (B)-TiO2, respectively. Multiple monodentate and bidentate configurations are identified on a-TiO2 with a distribution of adsorption energies and with the lowest energy configuration having stronger bonding than that of the crystalline counterparts, with Eads up to −4.92 eV for bidentate and −1.83 eV for monodentate adsorption. Amorphous TiO2 can therefore be used to achieve strong anchoring of organic molecules, such as dyes, that bind via a -COOH group. While the presence of the surface leads to a contraction of the band gap vs. the bulk, molecular adsorption caused no appreciable effect on the band structure around the gap in any of the systems. titanium dioxide anatase rutile (B)-TiO2 amorphous TiO2 acetic acid adsorption dye-sensitized solar cells density functional tight binding Organic chemistry Giacomo Giorgi verfasserin aut Koichi Yamashita verfasserin aut In Molecules MDPI AG, 2003 20(2015), 2, Seite 3371-3388 (DE-627)311313132 (DE-600)2008644-1 14203049 nnns volume:20 year:2015 number:2 pages:3371-3388 https://doi.org/10.3390/molecules20023371 kostenfrei https://doaj.org/article/0d83b73f2c6d4c8f9183e935a5aac476 kostenfrei http://www.mdpi.com/1420-3049/20/2/3371 kostenfrei https://doaj.org/toc/1420-3049 Journal toc kostenfrei GBV_USEFLAG_A SYSFLAG_A GBV_DOAJ SSG-OLC-PHA GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_39 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_63 GBV_ILN_65 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_95 GBV_ILN_105 GBV_ILN_110 GBV_ILN_151 GBV_ILN_161 GBV_ILN_170 GBV_ILN_206 GBV_ILN_213 GBV_ILN_224 GBV_ILN_230 GBV_ILN_285 GBV_ILN_293 GBV_ILN_602 GBV_ILN_2005 GBV_ILN_2009 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2055 GBV_ILN_2111 GBV_ILN_4012 GBV_ILN_4037 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4249 GBV_ILN_4305 GBV_ILN_4306 GBV_ILN_4307 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4338 GBV_ILN_4367 GBV_ILN_4700 AR 20 2015 2 3371-3388
allfieldsSound	10.3390/molecules20023371 doi (DE-627)DOAJ012565644 (DE-599)DOAJ0d83b73f2c6d4c8f9183e935a5aac476 DE-627 ger DE-627 rakwb eng QD241-441 Sergei Manzhos verfasserin aut A Density Functional Tight Binding Study of Acetic Acid Adsorption on Crystalline and Amorphous Surfaces of Titania 2015 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier We present a comparative density functional tight binding study of an organic molecule attachment to TiO2 via a carboxylic group, with the example of acetic acid. For the first time, binding to low-energy surfaces of crystalline anatase (101), rutile (110) and (B)-TiO2 (001), as well as to the surface of amorphous (a-) TiO2 is compared with the same computational setup. On all surfaces, bidentate configurations are identified as providing the strongest adsorption energy, Eads = −1.93, −2.49 and −1.09 eV for anatase, rutile and (B)-TiO2, respectively. For monodentate configurations, the strongest Eads = −1.06, −1.11 and −0.86 eV for anatase, rutile and (B)-TiO2, respectively. Multiple monodentate and bidentate configurations are identified on a-TiO2 with a distribution of adsorption energies and with the lowest energy configuration having stronger bonding than that of the crystalline counterparts, with Eads up to −4.92 eV for bidentate and −1.83 eV for monodentate adsorption. Amorphous TiO2 can therefore be used to achieve strong anchoring of organic molecules, such as dyes, that bind via a -COOH group. While the presence of the surface leads to a contraction of the band gap vs. the bulk, molecular adsorption caused no appreciable effect on the band structure around the gap in any of the systems. titanium dioxide anatase rutile (B)-TiO2 amorphous TiO2 acetic acid adsorption dye-sensitized solar cells density functional tight binding Organic chemistry Giacomo Giorgi verfasserin aut Koichi Yamashita verfasserin aut In Molecules MDPI AG, 2003 20(2015), 2, Seite 3371-3388 (DE-627)311313132 (DE-600)2008644-1 14203049 nnns volume:20 year:2015 number:2 pages:3371-3388 https://doi.org/10.3390/molecules20023371 kostenfrei https://doaj.org/article/0d83b73f2c6d4c8f9183e935a5aac476 kostenfrei http://www.mdpi.com/1420-3049/20/2/3371 kostenfrei https://doaj.org/toc/1420-3049 Journal toc kostenfrei GBV_USEFLAG_A SYSFLAG_A GBV_DOAJ SSG-OLC-PHA GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_39 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_63 GBV_ILN_65 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_95 GBV_ILN_105 GBV_ILN_110 GBV_ILN_151 GBV_ILN_161 GBV_ILN_170 GBV_ILN_206 GBV_ILN_213 GBV_ILN_224 GBV_ILN_230 GBV_ILN_285 GBV_ILN_293 GBV_ILN_602 GBV_ILN_2005 GBV_ILN_2009 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2055 GBV_ILN_2111 GBV_ILN_4012 GBV_ILN_4037 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4249 GBV_ILN_4305 GBV_ILN_4306 GBV_ILN_4307 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4338 GBV_ILN_4367 GBV_ILN_4700 AR 20 2015 2 3371-3388
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topic_facet	titanium dioxide anatase rutile (B)-TiO2 amorphous TiO2 acetic acid adsorption dye-sensitized solar cells density functional tight binding Organic chemistry
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callnumber-first	Q - Science
author	Sergei Manzhos
spellingShingle	Sergei Manzhos misc QD241-441 misc titanium dioxide misc anatase misc rutile misc (B)-TiO2 misc amorphous TiO2 misc acetic acid misc adsorption misc dye-sensitized solar cells misc density functional tight binding misc Organic chemistry A Density Functional Tight Binding Study of Acetic Acid Adsorption on Crystalline and Amorphous Surfaces of Titania
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topic_title	QD241-441 A Density Functional Tight Binding Study of Acetic Acid Adsorption on Crystalline and Amorphous Surfaces of Titania titanium dioxide anatase rutile (B)-TiO2 amorphous TiO2 acetic acid adsorption dye-sensitized solar cells density functional tight binding
topic	misc QD241-441 misc titanium dioxide misc anatase misc rutile misc (B)-TiO2 misc amorphous TiO2 misc acetic acid misc adsorption misc dye-sensitized solar cells misc density functional tight binding misc Organic chemistry
topic_unstemmed	misc QD241-441 misc titanium dioxide misc anatase misc rutile misc (B)-TiO2 misc amorphous TiO2 misc acetic acid misc adsorption misc dye-sensitized solar cells misc density functional tight binding misc Organic chemistry
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title	A Density Functional Tight Binding Study of Acetic Acid Adsorption on Crystalline and Amorphous Surfaces of Titania
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title_full	A Density Functional Tight Binding Study of Acetic Acid Adsorption on Crystalline and Amorphous Surfaces of Titania
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title_sort	density functional tight binding study of acetic acid adsorption on crystalline and amorphous surfaces of titania
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title_auth	A Density Functional Tight Binding Study of Acetic Acid Adsorption on Crystalline and Amorphous Surfaces of Titania
abstract	We present a comparative density functional tight binding study of an organic molecule attachment to TiO2 via a carboxylic group, with the example of acetic acid. For the first time, binding to low-energy surfaces of crystalline anatase (101), rutile (110) and (B)-TiO2 (001), as well as to the surface of amorphous (a-) TiO2 is compared with the same computational setup. On all surfaces, bidentate configurations are identified as providing the strongest adsorption energy, Eads = −1.93, −2.49 and −1.09 eV for anatase, rutile and (B)-TiO2, respectively. For monodentate configurations, the strongest Eads = −1.06, −1.11 and −0.86 eV for anatase, rutile and (B)-TiO2, respectively. Multiple monodentate and bidentate configurations are identified on a-TiO2 with a distribution of adsorption energies and with the lowest energy configuration having stronger bonding than that of the crystalline counterparts, with Eads up to −4.92 eV for bidentate and −1.83 eV for monodentate adsorption. Amorphous TiO2 can therefore be used to achieve strong anchoring of organic molecules, such as dyes, that bind via a -COOH group. While the presence of the surface leads to a contraction of the band gap vs. the bulk, molecular adsorption caused no appreciable effect on the band structure around the gap in any of the systems.
abstractGer	We present a comparative density functional tight binding study of an organic molecule attachment to TiO2 via a carboxylic group, with the example of acetic acid. For the first time, binding to low-energy surfaces of crystalline anatase (101), rutile (110) and (B)-TiO2 (001), as well as to the surface of amorphous (a-) TiO2 is compared with the same computational setup. On all surfaces, bidentate configurations are identified as providing the strongest adsorption energy, Eads = −1.93, −2.49 and −1.09 eV for anatase, rutile and (B)-TiO2, respectively. For monodentate configurations, the strongest Eads = −1.06, −1.11 and −0.86 eV for anatase, rutile and (B)-TiO2, respectively. Multiple monodentate and bidentate configurations are identified on a-TiO2 with a distribution of adsorption energies and with the lowest energy configuration having stronger bonding than that of the crystalline counterparts, with Eads up to −4.92 eV for bidentate and −1.83 eV for monodentate adsorption. Amorphous TiO2 can therefore be used to achieve strong anchoring of organic molecules, such as dyes, that bind via a -COOH group. While the presence of the surface leads to a contraction of the band gap vs. the bulk, molecular adsorption caused no appreciable effect on the band structure around the gap in any of the systems.
abstract_unstemmed	We present a comparative density functional tight binding study of an organic molecule attachment to TiO2 via a carboxylic group, with the example of acetic acid. For the first time, binding to low-energy surfaces of crystalline anatase (101), rutile (110) and (B)-TiO2 (001), as well as to the surface of amorphous (a-) TiO2 is compared with the same computational setup. On all surfaces, bidentate configurations are identified as providing the strongest adsorption energy, Eads = −1.93, −2.49 and −1.09 eV for anatase, rutile and (B)-TiO2, respectively. For monodentate configurations, the strongest Eads = −1.06, −1.11 and −0.86 eV for anatase, rutile and (B)-TiO2, respectively. Multiple monodentate and bidentate configurations are identified on a-TiO2 with a distribution of adsorption energies and with the lowest energy configuration having stronger bonding than that of the crystalline counterparts, with Eads up to −4.92 eV for bidentate and −1.83 eV for monodentate adsorption. Amorphous TiO2 can therefore be used to achieve strong anchoring of organic molecules, such as dyes, that bind via a -COOH group. While the presence of the surface leads to a contraction of the band gap vs. the bulk, molecular adsorption caused no appreciable effect on the band structure around the gap in any of the systems.
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title_short	A Density Functional Tight Binding Study of Acetic Acid Adsorption on Crystalline and Amorphous Surfaces of Titania
url	https://doi.org/10.3390/molecules20023371 https://doaj.org/article/0d83b73f2c6d4c8f9183e935a5aac476 http://www.mdpi.com/1420-3049/20/2/3371 https://doaj.org/toc/1420-3049
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up_date	2024-07-04T01:32:32.558Z
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For the first time, binding to low-energy surfaces of crystalline anatase (101), rutile (110) and (B)-TiO2 (001), as well as to the surface of amorphous (a-) TiO2 is compared with the same computational setup. On all surfaces, bidentate configurations are identified as providing the strongest adsorption energy, Eads = −1.93, −2.49 and −1.09 eV for anatase, rutile and (B)-TiO2, respectively. For monodentate configurations, the strongest Eads = −1.06, −1.11 and −0.86 eV for anatase, rutile and (B)-TiO2, respectively. Multiple monodentate and bidentate configurations are identified on a-TiO2 with a distribution of adsorption energies and with the lowest energy configuration having stronger bonding than that of the crystalline counterparts, with Eads up to −4.92 eV for bidentate and −1.83 eV for monodentate adsorption. Amorphous TiO2 can therefore be used to achieve strong anchoring of organic molecules, such as dyes, that bind via a -COOH group. 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A Density Functional Tight Binding Study of Acetic Acid Adsorption on Crystalline and Amorphous Surfaces of Titania

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