Application of computational chemistry methods to obtain thermodynamic data for hydrogen production from liquefied petroleum gas

Detalhes bibliográficos
Autor(a) principal: Sousa,J. A.
Data de Publicação: 2013
Outros Autores: Silva,P. P., Machado,A. E. H., Reis,M. H. M., Romanielo,L. L., Hori,C. E.
Tipo de documento: Artigo
Idioma: eng
Título da fonte: Brazilian Journal of Chemical Engineering
Texto Completo: http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0104-66322013000100010
Resumo: The objective of this study was to estimate thermodynamic data, such as standard enthalpy, entropy and Gibbs free energy changes of reaction and, consequently, chemical equilibrium constants, for a reaction system describing the hydrogen production from Liquefied Petroleum Gas (LPG). The acquisition of those properties was made using computational chemistry methods and the results were compared with experimental data reported in the literature. The reaction system of steam reforming of LPG was reported as a set of seven independent reactions involving the chemical species n-C4H10, C3H8, C2H6, C2H4, CH4, CO2, CO, H2O, H2 and solid carbon. Six computational approaches were used: Density Functional Theory (DFT) employing Becke's three parameter hybrid exchange functional, and the Lee-Yang-Parr correlation functional (B3LYP) using the 6-31G++(d,p) basis set and the composite methods CBS-QB3, Gaussian-1 (G1), Gaussian-2 (G2), Gaussian-3 (G3) and Gaussian-4 (G4). Mole fractions of the system components were also determined between 873.15 and 1173.15 K, at 1 atm and a feed with a stoichiometric amount of water. Results showed that the hybrid functional B3LYP/6-31G++(d,p), G3 and G4 theories were the most appropriated methods to predict the properties of interest. Gaussian-3 and Gaussian-4 theories are expected to be good thermodynamic data predictors and the known efficient prediction of vibrational frequencies by B3LYP is probably the source of the good agreement found in this study. This last methodology is of special interest since it presents low computational cost, which is important when more complex molecular systems are considered.
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spelling Application of computational chemistry methods to obtain thermodynamic data for hydrogen production from liquefied petroleum gasLiquefied Petroleum Gas (LPG)Computational chemistryHydrogenEquilibrium constantThermodynamic dataThe objective of this study was to estimate thermodynamic data, such as standard enthalpy, entropy and Gibbs free energy changes of reaction and, consequently, chemical equilibrium constants, for a reaction system describing the hydrogen production from Liquefied Petroleum Gas (LPG). The acquisition of those properties was made using computational chemistry methods and the results were compared with experimental data reported in the literature. The reaction system of steam reforming of LPG was reported as a set of seven independent reactions involving the chemical species n-C4H10, C3H8, C2H6, C2H4, CH4, CO2, CO, H2O, H2 and solid carbon. Six computational approaches were used: Density Functional Theory (DFT) employing Becke's three parameter hybrid exchange functional, and the Lee-Yang-Parr correlation functional (B3LYP) using the 6-31G++(d,p) basis set and the composite methods CBS-QB3, Gaussian-1 (G1), Gaussian-2 (G2), Gaussian-3 (G3) and Gaussian-4 (G4). Mole fractions of the system components were also determined between 873.15 and 1173.15 K, at 1 atm and a feed with a stoichiometric amount of water. Results showed that the hybrid functional B3LYP/6-31G++(d,p), G3 and G4 theories were the most appropriated methods to predict the properties of interest. Gaussian-3 and Gaussian-4 theories are expected to be good thermodynamic data predictors and the known efficient prediction of vibrational frequencies by B3LYP is probably the source of the good agreement found in this study. This last methodology is of special interest since it presents low computational cost, which is important when more complex molecular systems are considered.Brazilian Society of Chemical Engineering2013-03-01info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersiontext/htmlhttp://old.scielo.br/scielo.php?script=sci_arttext&pid=S0104-66322013000100010Brazilian Journal of Chemical Engineering v.30 n.1 2013reponame:Brazilian Journal of Chemical Engineeringinstname:Associação Brasileira de Engenharia Química (ABEQ)instacron:ABEQ10.1590/S0104-66322013000100010info:eu-repo/semantics/openAccessSousa,J. A.Silva,P. P.Machado,A. E. H.Reis,M. H. M.Romanielo,L. L.Hori,C. E.eng2013-03-01T00:00:00Zoai:scielo:S0104-66322013000100010Revistahttps://www.scielo.br/j/bjce/https://old.scielo.br/oai/scielo-oai.phprgiudici@usp.br||rgiudici@usp.br1678-43830104-6632opendoar:2013-03-01T00:00Brazilian Journal of Chemical Engineering - Associação Brasileira de Engenharia Química (ABEQ)false
dc.title.none.fl_str_mv Application of computational chemistry methods to obtain thermodynamic data for hydrogen production from liquefied petroleum gas
title Application of computational chemistry methods to obtain thermodynamic data for hydrogen production from liquefied petroleum gas
spellingShingle Application of computational chemistry methods to obtain thermodynamic data for hydrogen production from liquefied petroleum gas
Sousa,J. A.
Liquefied Petroleum Gas (LPG)
Computational chemistry
Hydrogen
Equilibrium constant
Thermodynamic data
title_short Application of computational chemistry methods to obtain thermodynamic data for hydrogen production from liquefied petroleum gas
title_full Application of computational chemistry methods to obtain thermodynamic data for hydrogen production from liquefied petroleum gas
title_fullStr Application of computational chemistry methods to obtain thermodynamic data for hydrogen production from liquefied petroleum gas
title_full_unstemmed Application of computational chemistry methods to obtain thermodynamic data for hydrogen production from liquefied petroleum gas
title_sort Application of computational chemistry methods to obtain thermodynamic data for hydrogen production from liquefied petroleum gas
author Sousa,J. A.
author_facet Sousa,J. A.
Silva,P. P.
Machado,A. E. H.
Reis,M. H. M.
Romanielo,L. L.
Hori,C. E.
author_role author
author2 Silva,P. P.
Machado,A. E. H.
Reis,M. H. M.
Romanielo,L. L.
Hori,C. E.
author2_role author
author
author
author
author
dc.contributor.author.fl_str_mv Sousa,J. A.
Silva,P. P.
Machado,A. E. H.
Reis,M. H. M.
Romanielo,L. L.
Hori,C. E.
dc.subject.por.fl_str_mv Liquefied Petroleum Gas (LPG)
Computational chemistry
Hydrogen
Equilibrium constant
Thermodynamic data
topic Liquefied Petroleum Gas (LPG)
Computational chemistry
Hydrogen
Equilibrium constant
Thermodynamic data
description The objective of this study was to estimate thermodynamic data, such as standard enthalpy, entropy and Gibbs free energy changes of reaction and, consequently, chemical equilibrium constants, for a reaction system describing the hydrogen production from Liquefied Petroleum Gas (LPG). The acquisition of those properties was made using computational chemistry methods and the results were compared with experimental data reported in the literature. The reaction system of steam reforming of LPG was reported as a set of seven independent reactions involving the chemical species n-C4H10, C3H8, C2H6, C2H4, CH4, CO2, CO, H2O, H2 and solid carbon. Six computational approaches were used: Density Functional Theory (DFT) employing Becke's three parameter hybrid exchange functional, and the Lee-Yang-Parr correlation functional (B3LYP) using the 6-31G++(d,p) basis set and the composite methods CBS-QB3, Gaussian-1 (G1), Gaussian-2 (G2), Gaussian-3 (G3) and Gaussian-4 (G4). Mole fractions of the system components were also determined between 873.15 and 1173.15 K, at 1 atm and a feed with a stoichiometric amount of water. Results showed that the hybrid functional B3LYP/6-31G++(d,p), G3 and G4 theories were the most appropriated methods to predict the properties of interest. Gaussian-3 and Gaussian-4 theories are expected to be good thermodynamic data predictors and the known efficient prediction of vibrational frequencies by B3LYP is probably the source of the good agreement found in this study. This last methodology is of special interest since it presents low computational cost, which is important when more complex molecular systems are considered.
publishDate 2013
dc.date.none.fl_str_mv 2013-03-01
dc.type.driver.fl_str_mv info:eu-repo/semantics/article
dc.type.status.fl_str_mv info:eu-repo/semantics/publishedVersion
format article
status_str publishedVersion
dc.identifier.uri.fl_str_mv http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0104-66322013000100010
url http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0104-66322013000100010
dc.language.iso.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv 10.1590/S0104-66322013000100010
dc.rights.driver.fl_str_mv info:eu-repo/semantics/openAccess
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv text/html
dc.publisher.none.fl_str_mv Brazilian Society of Chemical Engineering
publisher.none.fl_str_mv Brazilian Society of Chemical Engineering
dc.source.none.fl_str_mv Brazilian Journal of Chemical Engineering v.30 n.1 2013
reponame:Brazilian Journal of Chemical Engineering
instname:Associação Brasileira de Engenharia Química (ABEQ)
instacron:ABEQ
instname_str Associação Brasileira de Engenharia Química (ABEQ)
instacron_str ABEQ
institution ABEQ
reponame_str Brazilian Journal of Chemical Engineering
collection Brazilian Journal of Chemical Engineering
repository.name.fl_str_mv Brazilian Journal of Chemical Engineering - Associação Brasileira de Engenharia Química (ABEQ)
repository.mail.fl_str_mv rgiudici@usp.br||rgiudici@usp.br
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