A DFT study on the hydrated $ V_{2} %$ O_{5} $-$ TiO_{2} $-anatase catalyst: stability of monomeric species

Abstract A combined cluster and periodic study has been carried out to elucidate the stability of hydrated species on the vanadia/titania catalyst. First, the hydration of a $ V_{2} %$ O_{5} $ cluster was analyzed for the successive adsorption of one to four water molecules. The dimeric skeleton is...
Ausführliche Beschreibung

Gespeichert in:

Autor*in:	Calatayud, Mònica [verfasserIn] Mguig, Basma Minot, Christian

Format:	E-Artikel
Sprache:	Englisch

Erschienen:	2005

Schlagwörter:	Density functional calculations Catalysis Chemisorption titanium oxide Vanadium oxide

Anmerkung:	© Springer-Verlag Berlin Heidelberg 2005

Übergeordnetes Werk:	Enthalten in: Theoretical chemistry accounts - Berlin : Springer, 1962, 114(2005), 1-3 vom: 23. Mai, Seite 29-37
Übergeordnetes Werk:	volume:114 ; year:2005 ; number:1-3 ; day:23 ; month:05 ; pages:29-37

Links:	Volltext

DOI / URN:	10.1007/s00214-005-0640-5

Katalog-ID:	SPR002055201

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245	1	2	\|a A DFT study on the hydrated $ V_{2} %$ O_{5} $-$ TiO_{2} $-anatase catalyst: stability of monomeric species
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520			\|a Abstract A combined cluster and periodic study has been carried out to elucidate the stability of hydrated species on the vanadia/titania catalyst. First, the hydration of a $ V_{2} %$ O_{5} $ cluster was analyzed for the successive adsorption of one to four water molecules. The dimeric skeleton is found to be preserved at a low water concentration. However, after the adsorption of four water molecules on the dimer, it is found to break to generate stable monomeric OV(OH)3 units. The two moieties are related by the equation: Such OV(OH)3 units have been taken as a monomer model for the periodic representation of the vanadia/titania catalyst. On the (100) surface, the OV(OH)3 moieties are anchored by three V–O–Ti bonds to the support surface in a pyramidal arrangement. The vanadyl V=O bond is found to be very stable.
650		4	\|a Density functional calculations \|7 (dpeaa)DE-He213
650		4	\|a Catalysis \|7 (dpeaa)DE-He213
650		4	\|a Chemisorption \|7 (dpeaa)DE-He213
650		4	\|a titanium oxide \|7 (dpeaa)DE-He213
650		4	\|a Vanadium oxide \|7 (dpeaa)DE-He213
700	1		\|a Mguig, Basma \|4 aut
700	1		\|a Minot, Christian \|4 aut
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publishDate	2005
allfields	10.1007/s00214-005-0640-5 doi (DE-627)SPR002055201 (SPR)s00214-005-0640-5-e DE-627 ger DE-627 rakwb eng Calatayud, Mònica verfasserin aut A DFT study on the hydrated $ V_{2} %$ O_{5} $-$ TiO_{2} $-anatase catalyst: stability of monomeric species 2005 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier © Springer-Verlag Berlin Heidelberg 2005 Abstract A combined cluster and periodic study has been carried out to elucidate the stability of hydrated species on the vanadia/titania catalyst. First, the hydration of a $ V_{2} %$ O_{5} $ cluster was analyzed for the successive adsorption of one to four water molecules. The dimeric skeleton is found to be preserved at a low water concentration. However, after the adsorption of four water molecules on the dimer, it is found to break to generate stable monomeric OV(OH)3 units. The two moieties are related by the equation: Such OV(OH)3 units have been taken as a monomer model for the periodic representation of the vanadia/titania catalyst. On the (100) surface, the OV(OH)3 moieties are anchored by three V–O–Ti bonds to the support surface in a pyramidal arrangement. The vanadyl V=O bond is found to be very stable. Density functional calculations (dpeaa)DE-He213 Catalysis (dpeaa)DE-He213 Chemisorption (dpeaa)DE-He213 titanium oxide (dpeaa)DE-He213 Vanadium oxide (dpeaa)DE-He213 Mguig, Basma aut Minot, Christian aut Enthalten in Theoretical chemistry accounts Berlin : Springer, 1962 114(2005), 1-3 vom: 23. Mai, Seite 29-37 (DE-627)25490971X (DE-600)1463180-5 1432-2234 nnns volume:114 year:2005 number:1-3 day:23 month:05 pages:29-37 https://dx.doi.org/10.1007/s00214-005-0640-5 lizenzpflichtig Volltext GBV_USEFLAG_A SYSFLAG_A GBV_SPRINGER SSG-OLC-PHA GBV_ILN_11 GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_32 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_74 GBV_ILN_90 GBV_ILN_95 GBV_ILN_100 GBV_ILN_101 GBV_ILN_105 GBV_ILN_110 GBV_ILN_120 GBV_ILN_138 GBV_ILN_150 GBV_ILN_151 GBV_ILN_152 GBV_ILN_161 GBV_ILN_170 GBV_ILN_171 GBV_ILN_187 GBV_ILN_206 GBV_ILN_213 GBV_ILN_224 GBV_ILN_230 GBV_ILN_250 GBV_ILN_267 GBV_ILN_281 GBV_ILN_285 GBV_ILN_293 GBV_ILN_370 GBV_ILN_602 GBV_ILN_636 GBV_ILN_702 GBV_ILN_2001 GBV_ILN_2003 GBV_ILN_2004 GBV_ILN_2005 GBV_ILN_2006 GBV_ILN_2007 GBV_ILN_2008 GBV_ILN_2009 GBV_ILN_2010 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2015 GBV_ILN_2020 GBV_ILN_2021 GBV_ILN_2025 GBV_ILN_2026 GBV_ILN_2027 GBV_ILN_2031 GBV_ILN_2034 GBV_ILN_2037 GBV_ILN_2038 GBV_ILN_2039 GBV_ILN_2044 GBV_ILN_2048 GBV_ILN_2049 GBV_ILN_2050 GBV_ILN_2055 GBV_ILN_2056 GBV_ILN_2057 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2065 GBV_ILN_2068 GBV_ILN_2070 GBV_ILN_2086 GBV_ILN_2088 GBV_ILN_2093 GBV_ILN_2106 GBV_ILN_2107 GBV_ILN_2108 GBV_ILN_2110 GBV_ILN_2111 GBV_ILN_2112 GBV_ILN_2113 GBV_ILN_2116 GBV_ILN_2118 GBV_ILN_2119 GBV_ILN_2122 GBV_ILN_2129 GBV_ILN_2143 GBV_ILN_2144 GBV_ILN_2147 GBV_ILN_2148 GBV_ILN_2152 GBV_ILN_2153 GBV_ILN_2188 GBV_ILN_2190 GBV_ILN_2232 GBV_ILN_2336 GBV_ILN_2446 GBV_ILN_2470 GBV_ILN_2472 GBV_ILN_2507 GBV_ILN_2522 GBV_ILN_2548 GBV_ILN_4012 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4046 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4242 GBV_ILN_4246 GBV_ILN_4249 GBV_ILN_4251 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_4326 GBV_ILN_4333 GBV_ILN_4334 GBV_ILN_4335 GBV_ILN_4336 GBV_ILN_4338 GBV_ILN_4393 GBV_ILN_4700 AR 114 2005 1-3 23 05 29-37
spelling	10.1007/s00214-005-0640-5 doi (DE-627)SPR002055201 (SPR)s00214-005-0640-5-e DE-627 ger DE-627 rakwb eng Calatayud, Mònica verfasserin aut A DFT study on the hydrated $ V_{2} %$ O_{5} $-$ TiO_{2} $-anatase catalyst: stability of monomeric species 2005 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier © Springer-Verlag Berlin Heidelberg 2005 Abstract A combined cluster and periodic study has been carried out to elucidate the stability of hydrated species on the vanadia/titania catalyst. First, the hydration of a $ V_{2} %$ O_{5} $ cluster was analyzed for the successive adsorption of one to four water molecules. The dimeric skeleton is found to be preserved at a low water concentration. However, after the adsorption of four water molecules on the dimer, it is found to break to generate stable monomeric OV(OH)3 units. The two moieties are related by the equation: Such OV(OH)3 units have been taken as a monomer model for the periodic representation of the vanadia/titania catalyst. On the (100) surface, the OV(OH)3 moieties are anchored by three V–O–Ti bonds to the support surface in a pyramidal arrangement. The vanadyl V=O bond is found to be very stable. Density functional calculations (dpeaa)DE-He213 Catalysis (dpeaa)DE-He213 Chemisorption (dpeaa)DE-He213 titanium oxide (dpeaa)DE-He213 Vanadium oxide (dpeaa)DE-He213 Mguig, Basma aut Minot, Christian aut Enthalten in Theoretical chemistry accounts Berlin : Springer, 1962 114(2005), 1-3 vom: 23. Mai, Seite 29-37 (DE-627)25490971X (DE-600)1463180-5 1432-2234 nnns volume:114 year:2005 number:1-3 day:23 month:05 pages:29-37 https://dx.doi.org/10.1007/s00214-005-0640-5 lizenzpflichtig Volltext GBV_USEFLAG_A SYSFLAG_A GBV_SPRINGER SSG-OLC-PHA GBV_ILN_11 GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_32 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_74 GBV_ILN_90 GBV_ILN_95 GBV_ILN_100 GBV_ILN_101 GBV_ILN_105 GBV_ILN_110 GBV_ILN_120 GBV_ILN_138 GBV_ILN_150 GBV_ILN_151 GBV_ILN_152 GBV_ILN_161 GBV_ILN_170 GBV_ILN_171 GBV_ILN_187 GBV_ILN_206 GBV_ILN_213 GBV_ILN_224 GBV_ILN_230 GBV_ILN_250 GBV_ILN_267 GBV_ILN_281 GBV_ILN_285 GBV_ILN_293 GBV_ILN_370 GBV_ILN_602 GBV_ILN_636 GBV_ILN_702 GBV_ILN_2001 GBV_ILN_2003 GBV_ILN_2004 GBV_ILN_2005 GBV_ILN_2006 GBV_ILN_2007 GBV_ILN_2008 GBV_ILN_2009 GBV_ILN_2010 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2015 GBV_ILN_2020 GBV_ILN_2021 GBV_ILN_2025 GBV_ILN_2026 GBV_ILN_2027 GBV_ILN_2031 GBV_ILN_2034 GBV_ILN_2037 GBV_ILN_2038 GBV_ILN_2039 GBV_ILN_2044 GBV_ILN_2048 GBV_ILN_2049 GBV_ILN_2050 GBV_ILN_2055 GBV_ILN_2056 GBV_ILN_2057 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2065 GBV_ILN_2068 GBV_ILN_2070 GBV_ILN_2086 GBV_ILN_2088 GBV_ILN_2093 GBV_ILN_2106 GBV_ILN_2107 GBV_ILN_2108 GBV_ILN_2110 GBV_ILN_2111 GBV_ILN_2112 GBV_ILN_2113 GBV_ILN_2116 GBV_ILN_2118 GBV_ILN_2119 GBV_ILN_2122 GBV_ILN_2129 GBV_ILN_2143 GBV_ILN_2144 GBV_ILN_2147 GBV_ILN_2148 GBV_ILN_2152 GBV_ILN_2153 GBV_ILN_2188 GBV_ILN_2190 GBV_ILN_2232 GBV_ILN_2336 GBV_ILN_2446 GBV_ILN_2470 GBV_ILN_2472 GBV_ILN_2507 GBV_ILN_2522 GBV_ILN_2548 GBV_ILN_4012 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4046 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4242 GBV_ILN_4246 GBV_ILN_4249 GBV_ILN_4251 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_4326 GBV_ILN_4333 GBV_ILN_4334 GBV_ILN_4335 GBV_ILN_4336 GBV_ILN_4338 GBV_ILN_4393 GBV_ILN_4700 AR 114 2005 1-3 23 05 29-37
allfields_unstemmed	10.1007/s00214-005-0640-5 doi (DE-627)SPR002055201 (SPR)s00214-005-0640-5-e DE-627 ger DE-627 rakwb eng Calatayud, Mònica verfasserin aut A DFT study on the hydrated $ V_{2} %$ O_{5} $-$ TiO_{2} $-anatase catalyst: stability of monomeric species 2005 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier © Springer-Verlag Berlin Heidelberg 2005 Abstract A combined cluster and periodic study has been carried out to elucidate the stability of hydrated species on the vanadia/titania catalyst. First, the hydration of a $ V_{2} %$ O_{5} $ cluster was analyzed for the successive adsorption of one to four water molecules. The dimeric skeleton is found to be preserved at a low water concentration. However, after the adsorption of four water molecules on the dimer, it is found to break to generate stable monomeric OV(OH)3 units. The two moieties are related by the equation: Such OV(OH)3 units have been taken as a monomer model for the periodic representation of the vanadia/titania catalyst. On the (100) surface, the OV(OH)3 moieties are anchored by three V–O–Ti bonds to the support surface in a pyramidal arrangement. The vanadyl V=O bond is found to be very stable. Density functional calculations (dpeaa)DE-He213 Catalysis (dpeaa)DE-He213 Chemisorption (dpeaa)DE-He213 titanium oxide (dpeaa)DE-He213 Vanadium oxide (dpeaa)DE-He213 Mguig, Basma aut Minot, Christian aut Enthalten in Theoretical chemistry accounts Berlin : Springer, 1962 114(2005), 1-3 vom: 23. Mai, Seite 29-37 (DE-627)25490971X (DE-600)1463180-5 1432-2234 nnns volume:114 year:2005 number:1-3 day:23 month:05 pages:29-37 https://dx.doi.org/10.1007/s00214-005-0640-5 lizenzpflichtig Volltext GBV_USEFLAG_A SYSFLAG_A GBV_SPRINGER SSG-OLC-PHA GBV_ILN_11 GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_32 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_74 GBV_ILN_90 GBV_ILN_95 GBV_ILN_100 GBV_ILN_101 GBV_ILN_105 GBV_ILN_110 GBV_ILN_120 GBV_ILN_138 GBV_ILN_150 GBV_ILN_151 GBV_ILN_152 GBV_ILN_161 GBV_ILN_170 GBV_ILN_171 GBV_ILN_187 GBV_ILN_206 GBV_ILN_213 GBV_ILN_224 GBV_ILN_230 GBV_ILN_250 GBV_ILN_267 GBV_ILN_281 GBV_ILN_285 GBV_ILN_293 GBV_ILN_370 GBV_ILN_602 GBV_ILN_636 GBV_ILN_702 GBV_ILN_2001 GBV_ILN_2003 GBV_ILN_2004 GBV_ILN_2005 GBV_ILN_2006 GBV_ILN_2007 GBV_ILN_2008 GBV_ILN_2009 GBV_ILN_2010 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2015 GBV_ILN_2020 GBV_ILN_2021 GBV_ILN_2025 GBV_ILN_2026 GBV_ILN_2027 GBV_ILN_2031 GBV_ILN_2034 GBV_ILN_2037 GBV_ILN_2038 GBV_ILN_2039 GBV_ILN_2044 GBV_ILN_2048 GBV_ILN_2049 GBV_ILN_2050 GBV_ILN_2055 GBV_ILN_2056 GBV_ILN_2057 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2065 GBV_ILN_2068 GBV_ILN_2070 GBV_ILN_2086 GBV_ILN_2088 GBV_ILN_2093 GBV_ILN_2106 GBV_ILN_2107 GBV_ILN_2108 GBV_ILN_2110 GBV_ILN_2111 GBV_ILN_2112 GBV_ILN_2113 GBV_ILN_2116 GBV_ILN_2118 GBV_ILN_2119 GBV_ILN_2122 GBV_ILN_2129 GBV_ILN_2143 GBV_ILN_2144 GBV_ILN_2147 GBV_ILN_2148 GBV_ILN_2152 GBV_ILN_2153 GBV_ILN_2188 GBV_ILN_2190 GBV_ILN_2232 GBV_ILN_2336 GBV_ILN_2446 GBV_ILN_2470 GBV_ILN_2472 GBV_ILN_2507 GBV_ILN_2522 GBV_ILN_2548 GBV_ILN_4012 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4046 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4242 GBV_ILN_4246 GBV_ILN_4249 GBV_ILN_4251 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_4326 GBV_ILN_4333 GBV_ILN_4334 GBV_ILN_4335 GBV_ILN_4336 GBV_ILN_4338 GBV_ILN_4393 GBV_ILN_4700 AR 114 2005 1-3 23 05 29-37
allfieldsGer	10.1007/s00214-005-0640-5 doi (DE-627)SPR002055201 (SPR)s00214-005-0640-5-e DE-627 ger DE-627 rakwb eng Calatayud, Mònica verfasserin aut A DFT study on the hydrated $ V_{2} %$ O_{5} $-$ TiO_{2} $-anatase catalyst: stability of monomeric species 2005 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier © Springer-Verlag Berlin Heidelberg 2005 Abstract A combined cluster and periodic study has been carried out to elucidate the stability of hydrated species on the vanadia/titania catalyst. First, the hydration of a $ V_{2} %$ O_{5} $ cluster was analyzed for the successive adsorption of one to four water molecules. The dimeric skeleton is found to be preserved at a low water concentration. However, after the adsorption of four water molecules on the dimer, it is found to break to generate stable monomeric OV(OH)3 units. The two moieties are related by the equation: Such OV(OH)3 units have been taken as a monomer model for the periodic representation of the vanadia/titania catalyst. On the (100) surface, the OV(OH)3 moieties are anchored by three V–O–Ti bonds to the support surface in a pyramidal arrangement. The vanadyl V=O bond is found to be very stable. Density functional calculations (dpeaa)DE-He213 Catalysis (dpeaa)DE-He213 Chemisorption (dpeaa)DE-He213 titanium oxide (dpeaa)DE-He213 Vanadium oxide (dpeaa)DE-He213 Mguig, Basma aut Minot, Christian aut Enthalten in Theoretical chemistry accounts Berlin : Springer, 1962 114(2005), 1-3 vom: 23. Mai, Seite 29-37 (DE-627)25490971X (DE-600)1463180-5 1432-2234 nnns volume:114 year:2005 number:1-3 day:23 month:05 pages:29-37 https://dx.doi.org/10.1007/s00214-005-0640-5 lizenzpflichtig Volltext GBV_USEFLAG_A SYSFLAG_A GBV_SPRINGER SSG-OLC-PHA GBV_ILN_11 GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_32 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_74 GBV_ILN_90 GBV_ILN_95 GBV_ILN_100 GBV_ILN_101 GBV_ILN_105 GBV_ILN_110 GBV_ILN_120 GBV_ILN_138 GBV_ILN_150 GBV_ILN_151 GBV_ILN_152 GBV_ILN_161 GBV_ILN_170 GBV_ILN_171 GBV_ILN_187 GBV_ILN_206 GBV_ILN_213 GBV_ILN_224 GBV_ILN_230 GBV_ILN_250 GBV_ILN_267 GBV_ILN_281 GBV_ILN_285 GBV_ILN_293 GBV_ILN_370 GBV_ILN_602 GBV_ILN_636 GBV_ILN_702 GBV_ILN_2001 GBV_ILN_2003 GBV_ILN_2004 GBV_ILN_2005 GBV_ILN_2006 GBV_ILN_2007 GBV_ILN_2008 GBV_ILN_2009 GBV_ILN_2010 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2015 GBV_ILN_2020 GBV_ILN_2021 GBV_ILN_2025 GBV_ILN_2026 GBV_ILN_2027 GBV_ILN_2031 GBV_ILN_2034 GBV_ILN_2037 GBV_ILN_2038 GBV_ILN_2039 GBV_ILN_2044 GBV_ILN_2048 GBV_ILN_2049 GBV_ILN_2050 GBV_ILN_2055 GBV_ILN_2056 GBV_ILN_2057 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2065 GBV_ILN_2068 GBV_ILN_2070 GBV_ILN_2086 GBV_ILN_2088 GBV_ILN_2093 GBV_ILN_2106 GBV_ILN_2107 GBV_ILN_2108 GBV_ILN_2110 GBV_ILN_2111 GBV_ILN_2112 GBV_ILN_2113 GBV_ILN_2116 GBV_ILN_2118 GBV_ILN_2119 GBV_ILN_2122 GBV_ILN_2129 GBV_ILN_2143 GBV_ILN_2144 GBV_ILN_2147 GBV_ILN_2148 GBV_ILN_2152 GBV_ILN_2153 GBV_ILN_2188 GBV_ILN_2190 GBV_ILN_2232 GBV_ILN_2336 GBV_ILN_2446 GBV_ILN_2470 GBV_ILN_2472 GBV_ILN_2507 GBV_ILN_2522 GBV_ILN_2548 GBV_ILN_4012 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4046 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4242 GBV_ILN_4246 GBV_ILN_4249 GBV_ILN_4251 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_4326 GBV_ILN_4333 GBV_ILN_4334 GBV_ILN_4335 GBV_ILN_4336 GBV_ILN_4338 GBV_ILN_4393 GBV_ILN_4700 AR 114 2005 1-3 23 05 29-37
allfieldsSound	10.1007/s00214-005-0640-5 doi (DE-627)SPR002055201 (SPR)s00214-005-0640-5-e DE-627 ger DE-627 rakwb eng Calatayud, Mònica verfasserin aut A DFT study on the hydrated $ V_{2} %$ O_{5} $-$ TiO_{2} $-anatase catalyst: stability of monomeric species 2005 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier © Springer-Verlag Berlin Heidelberg 2005 Abstract A combined cluster and periodic study has been carried out to elucidate the stability of hydrated species on the vanadia/titania catalyst. First, the hydration of a $ V_{2} %$ O_{5} $ cluster was analyzed for the successive adsorption of one to four water molecules. The dimeric skeleton is found to be preserved at a low water concentration. However, after the adsorption of four water molecules on the dimer, it is found to break to generate stable monomeric OV(OH)3 units. The two moieties are related by the equation: Such OV(OH)3 units have been taken as a monomer model for the periodic representation of the vanadia/titania catalyst. On the (100) surface, the OV(OH)3 moieties are anchored by three V–O–Ti bonds to the support surface in a pyramidal arrangement. The vanadyl V=O bond is found to be very stable. Density functional calculations (dpeaa)DE-He213 Catalysis (dpeaa)DE-He213 Chemisorption (dpeaa)DE-He213 titanium oxide (dpeaa)DE-He213 Vanadium oxide (dpeaa)DE-He213 Mguig, Basma aut Minot, Christian aut Enthalten in Theoretical chemistry accounts Berlin : Springer, 1962 114(2005), 1-3 vom: 23. Mai, Seite 29-37 (DE-627)25490971X (DE-600)1463180-5 1432-2234 nnns volume:114 year:2005 number:1-3 day:23 month:05 pages:29-37 https://dx.doi.org/10.1007/s00214-005-0640-5 lizenzpflichtig Volltext GBV_USEFLAG_A SYSFLAG_A GBV_SPRINGER SSG-OLC-PHA GBV_ILN_11 GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_32 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_74 GBV_ILN_90 GBV_ILN_95 GBV_ILN_100 GBV_ILN_101 GBV_ILN_105 GBV_ILN_110 GBV_ILN_120 GBV_ILN_138 GBV_ILN_150 GBV_ILN_151 GBV_ILN_152 GBV_ILN_161 GBV_ILN_170 GBV_ILN_171 GBV_ILN_187 GBV_ILN_206 GBV_ILN_213 GBV_ILN_224 GBV_ILN_230 GBV_ILN_250 GBV_ILN_267 GBV_ILN_281 GBV_ILN_285 GBV_ILN_293 GBV_ILN_370 GBV_ILN_602 GBV_ILN_636 GBV_ILN_702 GBV_ILN_2001 GBV_ILN_2003 GBV_ILN_2004 GBV_ILN_2005 GBV_ILN_2006 GBV_ILN_2007 GBV_ILN_2008 GBV_ILN_2009 GBV_ILN_2010 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2015 GBV_ILN_2020 GBV_ILN_2021 GBV_ILN_2025 GBV_ILN_2026 GBV_ILN_2027 GBV_ILN_2031 GBV_ILN_2034 GBV_ILN_2037 GBV_ILN_2038 GBV_ILN_2039 GBV_ILN_2044 GBV_ILN_2048 GBV_ILN_2049 GBV_ILN_2050 GBV_ILN_2055 GBV_ILN_2056 GBV_ILN_2057 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2065 GBV_ILN_2068 GBV_ILN_2070 GBV_ILN_2086 GBV_ILN_2088 GBV_ILN_2093 GBV_ILN_2106 GBV_ILN_2107 GBV_ILN_2108 GBV_ILN_2110 GBV_ILN_2111 GBV_ILN_2112 GBV_ILN_2113 GBV_ILN_2116 GBV_ILN_2118 GBV_ILN_2119 GBV_ILN_2122 GBV_ILN_2129 GBV_ILN_2143 GBV_ILN_2144 GBV_ILN_2147 GBV_ILN_2148 GBV_ILN_2152 GBV_ILN_2153 GBV_ILN_2188 GBV_ILN_2190 GBV_ILN_2232 GBV_ILN_2336 GBV_ILN_2446 GBV_ILN_2470 GBV_ILN_2472 GBV_ILN_2507 GBV_ILN_2522 GBV_ILN_2548 GBV_ILN_4012 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4046 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4242 GBV_ILN_4246 GBV_ILN_4249 GBV_ILN_4251 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_4326 GBV_ILN_4333 GBV_ILN_4334 GBV_ILN_4335 GBV_ILN_4336 GBV_ILN_4338 GBV_ILN_4393 GBV_ILN_4700 AR 114 2005 1-3 23 05 29-37
language	English
source	Enthalten in Theoretical chemistry accounts 114(2005), 1-3 vom: 23. Mai, Seite 29-37 volume:114 year:2005 number:1-3 day:23 month:05 pages:29-37
sourceStr	Enthalten in Theoretical chemistry accounts 114(2005), 1-3 vom: 23. Mai, Seite 29-37 volume:114 year:2005 number:1-3 day:23 month:05 pages:29-37
format_phy_str_mv	Article
institution	findex.gbv.de
topic_facet	Density functional calculations Catalysis Chemisorption titanium oxide Vanadium oxide
isfreeaccess_bool	false
container_title	Theoretical chemistry accounts
authorswithroles_txt_mv	Calatayud, Mònica @@aut@@ Mguig, Basma @@aut@@ Minot, Christian @@aut@@
publishDateDaySort_date	2005-05-23T00:00:00Z
hierarchy_top_id	25490971X
id	SPR002055201
language_de	englisch
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author	Calatayud, Mònica
spellingShingle	Calatayud, Mònica misc Density functional calculations misc Catalysis misc Chemisorption misc titanium oxide misc Vanadium oxide A DFT study on the hydrated $ V_{2} %$ O_{5} $-$ TiO_{2} $-anatase catalyst: stability of monomeric species
authorStr	Calatayud, Mònica
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topic_title	A DFT study on the hydrated $ V_{2} %$ O_{5} $-$ TiO_{2} $-anatase catalyst: stability of monomeric species Density functional calculations (dpeaa)DE-He213 Catalysis (dpeaa)DE-He213 Chemisorption (dpeaa)DE-He213 titanium oxide (dpeaa)DE-He213 Vanadium oxide (dpeaa)DE-He213
topic	misc Density functional calculations misc Catalysis misc Chemisorption misc titanium oxide misc Vanadium oxide
topic_unstemmed	misc Density functional calculations misc Catalysis misc Chemisorption misc titanium oxide misc Vanadium oxide
topic_browse	misc Density functional calculations misc Catalysis misc Chemisorption misc titanium oxide misc Vanadium oxide
format_facet	Elektronische Aufsätze Aufsätze Elektronische Ressource
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title	A DFT study on the hydrated $ V_{2} %$ O_{5} $-$ TiO_{2} $-anatase catalyst: stability of monomeric species
ctrlnum	(DE-627)SPR002055201 (SPR)s00214-005-0640-5-e
title_full	A DFT study on the hydrated $ V_{2} %$ O_{5} $-$ TiO_{2} $-anatase catalyst: stability of monomeric species
author_sort	Calatayud, Mònica
journal	Theoretical chemistry accounts
journalStr	Theoretical chemistry accounts
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author_browse	Calatayud, Mònica Mguig, Basma Minot, Christian
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author-letter	Calatayud, Mònica
doi_str_mv	10.1007/s00214-005-0640-5
title_sort	dft study on the hydrated $ v_{2} %$ o_{5} $-$ tio_{2} $-anatase catalyst: stability of monomeric species
title_auth	A DFT study on the hydrated $ V_{2} %$ O_{5} $-$ TiO_{2} $-anatase catalyst: stability of monomeric species
abstract	Abstract A combined cluster and periodic study has been carried out to elucidate the stability of hydrated species on the vanadia/titania catalyst. First, the hydration of a $ V_{2} %$ O_{5} $ cluster was analyzed for the successive adsorption of one to four water molecules. The dimeric skeleton is found to be preserved at a low water concentration. However, after the adsorption of four water molecules on the dimer, it is found to break to generate stable monomeric OV(OH)3 units. The two moieties are related by the equation: Such OV(OH)3 units have been taken as a monomer model for the periodic representation of the vanadia/titania catalyst. On the (100) surface, the OV(OH)3 moieties are anchored by three V–O–Ti bonds to the support surface in a pyramidal arrangement. The vanadyl V=O bond is found to be very stable. © Springer-Verlag Berlin Heidelberg 2005
abstractGer	Abstract A combined cluster and periodic study has been carried out to elucidate the stability of hydrated species on the vanadia/titania catalyst. First, the hydration of a $ V_{2} %$ O_{5} $ cluster was analyzed for the successive adsorption of one to four water molecules. The dimeric skeleton is found to be preserved at a low water concentration. However, after the adsorption of four water molecules on the dimer, it is found to break to generate stable monomeric OV(OH)3 units. The two moieties are related by the equation: Such OV(OH)3 units have been taken as a monomer model for the periodic representation of the vanadia/titania catalyst. On the (100) surface, the OV(OH)3 moieties are anchored by three V–O–Ti bonds to the support surface in a pyramidal arrangement. The vanadyl V=O bond is found to be very stable. © Springer-Verlag Berlin Heidelberg 2005
abstract_unstemmed	Abstract A combined cluster and periodic study has been carried out to elucidate the stability of hydrated species on the vanadia/titania catalyst. First, the hydration of a $ V_{2} %$ O_{5} $ cluster was analyzed for the successive adsorption of one to four water molecules. The dimeric skeleton is found to be preserved at a low water concentration. However, after the adsorption of four water molecules on the dimer, it is found to break to generate stable monomeric OV(OH)3 units. The two moieties are related by the equation: Such OV(OH)3 units have been taken as a monomer model for the periodic representation of the vanadia/titania catalyst. On the (100) surface, the OV(OH)3 moieties are anchored by three V–O–Ti bonds to the support surface in a pyramidal arrangement. The vanadyl V=O bond is found to be very stable. © Springer-Verlag Berlin Heidelberg 2005
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container_issue	1-3
title_short	A DFT study on the hydrated $ V_{2} %$ O_{5} $-$ TiO_{2} $-anatase catalyst: stability of monomeric species
url	https://dx.doi.org/10.1007/s00214-005-0640-5
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author2	Mguig, Basma Minot, Christian
author2Str	Mguig, Basma Minot, Christian
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doi_str	10.1007/s00214-005-0640-5
up_date	2024-07-04T01:37:35.961Z
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A DFT study on the hydrated $ V_{2} %$ O_{5} $-$ TiO_{2} $-anatase catalyst: stability of monomeric species

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