Platinum catalyzed hydrodeoxygenation of guaiacol in illumination of cresol production: a density functional theory study

The unprocessed bio-oil obtained by the pyrolysis of lignocellulosic biomass comprises hundreds of oxy-components which vitiate its quality in terms of low heating value, low stability, low pH, etc. Therefore, it has to be upgraded prior to its use as transportation fuel. In this work, guaiacol, a p...
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Autor*in:	Anand Mohan Verma [verfasserIn] Nanda Kishore [verfasserIn]

Format:	E-Artikel
Sprache:	Englisch

Erschienen:	2017

Schlagwörter:	bio-oil guaiacol cresol hydrodeoxygenation kinetics reaction pathway

Übergeordnetes Werk:	In: Royal Society Open Science - The Royal Society, 2015, 4(2017), 11
Übergeordnetes Werk:	volume:4 ; year:2017 ; number:11

Links:	Link aufrufen Link aufrufen Link aufrufen Journal toc

DOI / URN:	10.1098/rsos.170650

Katalog-ID:	DOAJ05360945X

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allfields	10.1098/rsos.170650 doi (DE-627)DOAJ05360945X (DE-599)DOAJa2aba664f50a4b39b4e1fa1b710d907e DE-627 ger DE-627 rakwb eng Anand Mohan Verma verfasserin aut Platinum catalyzed hydrodeoxygenation of guaiacol in illumination of cresol production: a density functional theory study 2017 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier The unprocessed bio-oil obtained by the pyrolysis of lignocellulosic biomass comprises hundreds of oxy-components which vitiate its quality in terms of low heating value, low stability, low pH, etc. Therefore, it has to be upgraded prior to its use as transportation fuel. In this work, guaiacol, a promising compound of the phenolic fraction of unprocessed bio-oil, is considered as a model component for studying its hydrodeoxygenation over a Pt3 catalyst cluster. The production of catechol, 3-methylcatechol, m-cresol and o-cresol from guaiacol over a Pt3 cluster is numerically investigated using density functional theory. Further, the kinetic parameters are obtained over a wide range of temperature, i.e. 473–673 K at an interval of 50 K. Briefly, results indicate that O─H and C─H bond scissions determine the reaction rates of ‘guaiacol to catechol’ and ‘catechol to 3-methylcatechol’ reactions with activation energies of 30.32 and 41.3 kcal mol−1, respectively. On the other hand, C─O bond scissions determine the rates of 3-methylcatechol to m- and o-cresol production reactions, respectively. The kinetics of all reactions indicate that ln k versus 1/T plots are linear over the entire range of temperature considered herein. bio-oil guaiacol cresol hydrodeoxygenation kinetics reaction pathway Science Q Nanda Kishore verfasserin aut In Royal Society Open Science The Royal Society, 2015 4(2017), 11 (DE-627)798561173 (DE-600)2787755-3 20545703 nnns volume:4 year:2017 number:11 https://doi.org/10.1098/rsos.170650 kostenfrei https://doaj.org/article/a2aba664f50a4b39b4e1fa1b710d907e kostenfrei https://royalsocietypublishing.org/doi/pdf/10.1098/rsos.170650 kostenfrei https://doaj.org/toc/2054-5703 Journal toc kostenfrei GBV_USEFLAG_A SYSFLAG_A GBV_DOAJ GBV_ILN_11 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_171 GBV_ILN_213 GBV_ILN_230 GBV_ILN_285 GBV_ILN_293 GBV_ILN_370 GBV_ILN_602 GBV_ILN_2001 GBV_ILN_2005 GBV_ILN_2014 GBV_ILN_2015 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_4335 GBV_ILN_4338 GBV_ILN_4367 GBV_ILN_4700 AR 4 2017 11
spelling	10.1098/rsos.170650 doi (DE-627)DOAJ05360945X (DE-599)DOAJa2aba664f50a4b39b4e1fa1b710d907e DE-627 ger DE-627 rakwb eng Anand Mohan Verma verfasserin aut Platinum catalyzed hydrodeoxygenation of guaiacol in illumination of cresol production: a density functional theory study 2017 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier The unprocessed bio-oil obtained by the pyrolysis of lignocellulosic biomass comprises hundreds of oxy-components which vitiate its quality in terms of low heating value, low stability, low pH, etc. Therefore, it has to be upgraded prior to its use as transportation fuel. In this work, guaiacol, a promising compound of the phenolic fraction of unprocessed bio-oil, is considered as a model component for studying its hydrodeoxygenation over a Pt3 catalyst cluster. The production of catechol, 3-methylcatechol, m-cresol and o-cresol from guaiacol over a Pt3 cluster is numerically investigated using density functional theory. Further, the kinetic parameters are obtained over a wide range of temperature, i.e. 473–673 K at an interval of 50 K. Briefly, results indicate that O─H and C─H bond scissions determine the reaction rates of ‘guaiacol to catechol’ and ‘catechol to 3-methylcatechol’ reactions with activation energies of 30.32 and 41.3 kcal mol−1, respectively. On the other hand, C─O bond scissions determine the rates of 3-methylcatechol to m- and o-cresol production reactions, respectively. The kinetics of all reactions indicate that ln k versus 1/T plots are linear over the entire range of temperature considered herein. bio-oil guaiacol cresol hydrodeoxygenation kinetics reaction pathway Science Q Nanda Kishore verfasserin aut In Royal Society Open Science The Royal Society, 2015 4(2017), 11 (DE-627)798561173 (DE-600)2787755-3 20545703 nnns volume:4 year:2017 number:11 https://doi.org/10.1098/rsos.170650 kostenfrei https://doaj.org/article/a2aba664f50a4b39b4e1fa1b710d907e kostenfrei https://royalsocietypublishing.org/doi/pdf/10.1098/rsos.170650 kostenfrei https://doaj.org/toc/2054-5703 Journal toc kostenfrei GBV_USEFLAG_A SYSFLAG_A GBV_DOAJ GBV_ILN_11 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_171 GBV_ILN_213 GBV_ILN_230 GBV_ILN_285 GBV_ILN_293 GBV_ILN_370 GBV_ILN_602 GBV_ILN_2001 GBV_ILN_2005 GBV_ILN_2014 GBV_ILN_2015 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_4335 GBV_ILN_4338 GBV_ILN_4367 GBV_ILN_4700 AR 4 2017 11
allfields_unstemmed	10.1098/rsos.170650 doi (DE-627)DOAJ05360945X (DE-599)DOAJa2aba664f50a4b39b4e1fa1b710d907e DE-627 ger DE-627 rakwb eng Anand Mohan Verma verfasserin aut Platinum catalyzed hydrodeoxygenation of guaiacol in illumination of cresol production: a density functional theory study 2017 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier The unprocessed bio-oil obtained by the pyrolysis of lignocellulosic biomass comprises hundreds of oxy-components which vitiate its quality in terms of low heating value, low stability, low pH, etc. Therefore, it has to be upgraded prior to its use as transportation fuel. In this work, guaiacol, a promising compound of the phenolic fraction of unprocessed bio-oil, is considered as a model component for studying its hydrodeoxygenation over a Pt3 catalyst cluster. The production of catechol, 3-methylcatechol, m-cresol and o-cresol from guaiacol over a Pt3 cluster is numerically investigated using density functional theory. Further, the kinetic parameters are obtained over a wide range of temperature, i.e. 473–673 K at an interval of 50 K. Briefly, results indicate that O─H and C─H bond scissions determine the reaction rates of ‘guaiacol to catechol’ and ‘catechol to 3-methylcatechol’ reactions with activation energies of 30.32 and 41.3 kcal mol−1, respectively. On the other hand, C─O bond scissions determine the rates of 3-methylcatechol to m- and o-cresol production reactions, respectively. The kinetics of all reactions indicate that ln k versus 1/T plots are linear over the entire range of temperature considered herein. bio-oil guaiacol cresol hydrodeoxygenation kinetics reaction pathway Science Q Nanda Kishore verfasserin aut In Royal Society Open Science The Royal Society, 2015 4(2017), 11 (DE-627)798561173 (DE-600)2787755-3 20545703 nnns volume:4 year:2017 number:11 https://doi.org/10.1098/rsos.170650 kostenfrei https://doaj.org/article/a2aba664f50a4b39b4e1fa1b710d907e kostenfrei https://royalsocietypublishing.org/doi/pdf/10.1098/rsos.170650 kostenfrei https://doaj.org/toc/2054-5703 Journal toc kostenfrei GBV_USEFLAG_A SYSFLAG_A GBV_DOAJ GBV_ILN_11 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_171 GBV_ILN_213 GBV_ILN_230 GBV_ILN_285 GBV_ILN_293 GBV_ILN_370 GBV_ILN_602 GBV_ILN_2001 GBV_ILN_2005 GBV_ILN_2014 GBV_ILN_2015 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_4335 GBV_ILN_4338 GBV_ILN_4367 GBV_ILN_4700 AR 4 2017 11
allfieldsGer	10.1098/rsos.170650 doi (DE-627)DOAJ05360945X (DE-599)DOAJa2aba664f50a4b39b4e1fa1b710d907e DE-627 ger DE-627 rakwb eng Anand Mohan Verma verfasserin aut Platinum catalyzed hydrodeoxygenation of guaiacol in illumination of cresol production: a density functional theory study 2017 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier The unprocessed bio-oil obtained by the pyrolysis of lignocellulosic biomass comprises hundreds of oxy-components which vitiate its quality in terms of low heating value, low stability, low pH, etc. Therefore, it has to be upgraded prior to its use as transportation fuel. In this work, guaiacol, a promising compound of the phenolic fraction of unprocessed bio-oil, is considered as a model component for studying its hydrodeoxygenation over a Pt3 catalyst cluster. The production of catechol, 3-methylcatechol, m-cresol and o-cresol from guaiacol over a Pt3 cluster is numerically investigated using density functional theory. Further, the kinetic parameters are obtained over a wide range of temperature, i.e. 473–673 K at an interval of 50 K. Briefly, results indicate that O─H and C─H bond scissions determine the reaction rates of ‘guaiacol to catechol’ and ‘catechol to 3-methylcatechol’ reactions with activation energies of 30.32 and 41.3 kcal mol−1, respectively. On the other hand, C─O bond scissions determine the rates of 3-methylcatechol to m- and o-cresol production reactions, respectively. The kinetics of all reactions indicate that ln k versus 1/T plots are linear over the entire range of temperature considered herein. bio-oil guaiacol cresol hydrodeoxygenation kinetics reaction pathway Science Q Nanda Kishore verfasserin aut In Royal Society Open Science The Royal Society, 2015 4(2017), 11 (DE-627)798561173 (DE-600)2787755-3 20545703 nnns volume:4 year:2017 number:11 https://doi.org/10.1098/rsos.170650 kostenfrei https://doaj.org/article/a2aba664f50a4b39b4e1fa1b710d907e kostenfrei https://royalsocietypublishing.org/doi/pdf/10.1098/rsos.170650 kostenfrei https://doaj.org/toc/2054-5703 Journal toc kostenfrei GBV_USEFLAG_A SYSFLAG_A GBV_DOAJ GBV_ILN_11 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_171 GBV_ILN_213 GBV_ILN_230 GBV_ILN_285 GBV_ILN_293 GBV_ILN_370 GBV_ILN_602 GBV_ILN_2001 GBV_ILN_2005 GBV_ILN_2014 GBV_ILN_2015 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_4335 GBV_ILN_4338 GBV_ILN_4367 GBV_ILN_4700 AR 4 2017 11
allfieldsSound	10.1098/rsos.170650 doi (DE-627)DOAJ05360945X (DE-599)DOAJa2aba664f50a4b39b4e1fa1b710d907e DE-627 ger DE-627 rakwb eng Anand Mohan Verma verfasserin aut Platinum catalyzed hydrodeoxygenation of guaiacol in illumination of cresol production: a density functional theory study 2017 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier The unprocessed bio-oil obtained by the pyrolysis of lignocellulosic biomass comprises hundreds of oxy-components which vitiate its quality in terms of low heating value, low stability, low pH, etc. Therefore, it has to be upgraded prior to its use as transportation fuel. In this work, guaiacol, a promising compound of the phenolic fraction of unprocessed bio-oil, is considered as a model component for studying its hydrodeoxygenation over a Pt3 catalyst cluster. The production of catechol, 3-methylcatechol, m-cresol and o-cresol from guaiacol over a Pt3 cluster is numerically investigated using density functional theory. Further, the kinetic parameters are obtained over a wide range of temperature, i.e. 473–673 K at an interval of 50 K. Briefly, results indicate that O─H and C─H bond scissions determine the reaction rates of ‘guaiacol to catechol’ and ‘catechol to 3-methylcatechol’ reactions with activation energies of 30.32 and 41.3 kcal mol−1, respectively. On the other hand, C─O bond scissions determine the rates of 3-methylcatechol to m- and o-cresol production reactions, respectively. The kinetics of all reactions indicate that ln k versus 1/T plots are linear over the entire range of temperature considered herein. bio-oil guaiacol cresol hydrodeoxygenation kinetics reaction pathway Science Q Nanda Kishore verfasserin aut In Royal Society Open Science The Royal Society, 2015 4(2017), 11 (DE-627)798561173 (DE-600)2787755-3 20545703 nnns volume:4 year:2017 number:11 https://doi.org/10.1098/rsos.170650 kostenfrei https://doaj.org/article/a2aba664f50a4b39b4e1fa1b710d907e kostenfrei https://royalsocietypublishing.org/doi/pdf/10.1098/rsos.170650 kostenfrei https://doaj.org/toc/2054-5703 Journal toc kostenfrei GBV_USEFLAG_A SYSFLAG_A GBV_DOAJ GBV_ILN_11 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_171 GBV_ILN_213 GBV_ILN_230 GBV_ILN_285 GBV_ILN_293 GBV_ILN_370 GBV_ILN_602 GBV_ILN_2001 GBV_ILN_2005 GBV_ILN_2014 GBV_ILN_2015 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_4335 GBV_ILN_4338 GBV_ILN_4367 GBV_ILN_4700 AR 4 2017 11
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author	Anand Mohan Verma
spellingShingle	Anand Mohan Verma misc bio-oil misc guaiacol misc cresol misc hydrodeoxygenation misc kinetics misc reaction pathway misc Science misc Q Platinum catalyzed hydrodeoxygenation of guaiacol in illumination of cresol production: a density functional theory study
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topic_title	Platinum catalyzed hydrodeoxygenation of guaiacol in illumination of cresol production: a density functional theory study bio-oil guaiacol cresol hydrodeoxygenation kinetics reaction pathway
topic	misc bio-oil misc guaiacol misc cresol misc hydrodeoxygenation misc kinetics misc reaction pathway misc Science misc Q
topic_unstemmed	misc bio-oil misc guaiacol misc cresol misc hydrodeoxygenation misc kinetics misc reaction pathway misc Science misc Q
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title	Platinum catalyzed hydrodeoxygenation of guaiacol in illumination of cresol production: a density functional theory study
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title_full	Platinum catalyzed hydrodeoxygenation of guaiacol in illumination of cresol production: a density functional theory study
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title_sort	platinum catalyzed hydrodeoxygenation of guaiacol in illumination of cresol production: a density functional theory study
title_auth	Platinum catalyzed hydrodeoxygenation of guaiacol in illumination of cresol production: a density functional theory study
abstract	The unprocessed bio-oil obtained by the pyrolysis of lignocellulosic biomass comprises hundreds of oxy-components which vitiate its quality in terms of low heating value, low stability, low pH, etc. Therefore, it has to be upgraded prior to its use as transportation fuel. In this work, guaiacol, a promising compound of the phenolic fraction of unprocessed bio-oil, is considered as a model component for studying its hydrodeoxygenation over a Pt3 catalyst cluster. The production of catechol, 3-methylcatechol, m-cresol and o-cresol from guaiacol over a Pt3 cluster is numerically investigated using density functional theory. Further, the kinetic parameters are obtained over a wide range of temperature, i.e. 473–673 K at an interval of 50 K. Briefly, results indicate that O─H and C─H bond scissions determine the reaction rates of ‘guaiacol to catechol’ and ‘catechol to 3-methylcatechol’ reactions with activation energies of 30.32 and 41.3 kcal mol−1, respectively. On the other hand, C─O bond scissions determine the rates of 3-methylcatechol to m- and o-cresol production reactions, respectively. The kinetics of all reactions indicate that ln k versus 1/T plots are linear over the entire range of temperature considered herein.
abstractGer	The unprocessed bio-oil obtained by the pyrolysis of lignocellulosic biomass comprises hundreds of oxy-components which vitiate its quality in terms of low heating value, low stability, low pH, etc. Therefore, it has to be upgraded prior to its use as transportation fuel. In this work, guaiacol, a promising compound of the phenolic fraction of unprocessed bio-oil, is considered as a model component for studying its hydrodeoxygenation over a Pt3 catalyst cluster. The production of catechol, 3-methylcatechol, m-cresol and o-cresol from guaiacol over a Pt3 cluster is numerically investigated using density functional theory. Further, the kinetic parameters are obtained over a wide range of temperature, i.e. 473–673 K at an interval of 50 K. Briefly, results indicate that O─H and C─H bond scissions determine the reaction rates of ‘guaiacol to catechol’ and ‘catechol to 3-methylcatechol’ reactions with activation energies of 30.32 and 41.3 kcal mol−1, respectively. On the other hand, C─O bond scissions determine the rates of 3-methylcatechol to m- and o-cresol production reactions, respectively. The kinetics of all reactions indicate that ln k versus 1/T plots are linear over the entire range of temperature considered herein.
abstract_unstemmed	The unprocessed bio-oil obtained by the pyrolysis of lignocellulosic biomass comprises hundreds of oxy-components which vitiate its quality in terms of low heating value, low stability, low pH, etc. Therefore, it has to be upgraded prior to its use as transportation fuel. In this work, guaiacol, a promising compound of the phenolic fraction of unprocessed bio-oil, is considered as a model component for studying its hydrodeoxygenation over a Pt3 catalyst cluster. The production of catechol, 3-methylcatechol, m-cresol and o-cresol from guaiacol over a Pt3 cluster is numerically investigated using density functional theory. Further, the kinetic parameters are obtained over a wide range of temperature, i.e. 473–673 K at an interval of 50 K. Briefly, results indicate that O─H and C─H bond scissions determine the reaction rates of ‘guaiacol to catechol’ and ‘catechol to 3-methylcatechol’ reactions with activation energies of 30.32 and 41.3 kcal mol−1, respectively. On the other hand, C─O bond scissions determine the rates of 3-methylcatechol to m- and o-cresol production reactions, respectively. The kinetics of all reactions indicate that ln k versus 1/T plots are linear over the entire range of temperature considered herein.
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title_short	Platinum catalyzed hydrodeoxygenation of guaiacol in illumination of cresol production: a density functional theory study
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