Substituted heterocycles as new candidates for liquid organic hydrogen carriers: In silico design from DFT calculations

A new set of compounds based on N- and S-heterocycles were investigated through Density Functional Theory (DFT) for their use as liquid organic hydrogen carriers (LOHCs). The hydrogenated forms of these compounds could release hydrogen within the most important technical requirements in mobile and s...

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Autores:
Izquierdo, Rodolfo
Cubillán, Néstor
Guerra, Mayamarú
Rosales, Merlin
Tipo de recurso:
Fecha de publicación:
2021
Institución:
Universidad Tecnológica de Bolívar
Repositorio:
Repositorio Institucional UTB
Idioma:
eng
OAI Identifier:
oai:repositorio.utb.edu.co:20.500.12585/10342
Acceso en línea:
https://hdl.handle.net/20.500.12585/10342
https://doi.org/10.1016/j.ijhydene.2021.02.201
Palabra clave:
Liquid Organic hydrogen carriers (LOHCs)
Heterocycles
Pyrrole
Thiophene
Density functional theory (DFT)
M06-HF
LEMB
Rights
openAccess
License
http://creativecommons.org/licenses/by-nc-nd/4.0/
id UTB2_f1add9a155fb83ed872fb59212cb4951
oai_identifier_str oai:repositorio.utb.edu.co:20.500.12585/10342
network_acronym_str UTB2
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repository_id_str
dc.title.spa.fl_str_mv Substituted heterocycles as new candidates for liquid organic hydrogen carriers: In silico design from DFT calculations
title Substituted heterocycles as new candidates for liquid organic hydrogen carriers: In silico design from DFT calculations
spellingShingle Substituted heterocycles as new candidates for liquid organic hydrogen carriers: In silico design from DFT calculations
Liquid Organic hydrogen carriers (LOHCs)
Heterocycles
Pyrrole
Thiophene
Density functional theory (DFT)
M06-HF
LEMB
title_short Substituted heterocycles as new candidates for liquid organic hydrogen carriers: In silico design from DFT calculations
title_full Substituted heterocycles as new candidates for liquid organic hydrogen carriers: In silico design from DFT calculations
title_fullStr Substituted heterocycles as new candidates for liquid organic hydrogen carriers: In silico design from DFT calculations
title_full_unstemmed Substituted heterocycles as new candidates for liquid organic hydrogen carriers: In silico design from DFT calculations
title_sort Substituted heterocycles as new candidates for liquid organic hydrogen carriers: In silico design from DFT calculations
dc.creator.fl_str_mv Izquierdo, Rodolfo
Cubillán, Néstor
Guerra, Mayamarú
Rosales, Merlin
dc.contributor.author.none.fl_str_mv Izquierdo, Rodolfo
Cubillán, Néstor
Guerra, Mayamarú
Rosales, Merlin
dc.subject.keywords.spa.fl_str_mv Liquid Organic hydrogen carriers (LOHCs)
Heterocycles
Pyrrole
Thiophene
Density functional theory (DFT)
M06-HF
topic Liquid Organic hydrogen carriers (LOHCs)
Heterocycles
Pyrrole
Thiophene
Density functional theory (DFT)
M06-HF
LEMB
dc.subject.armarc.none.fl_str_mv LEMB
description A new set of compounds based on N- and S-heterocycles were investigated through Density Functional Theory (DFT) for their use as liquid organic hydrogen carriers (LOHCs). The hydrogenated forms of these compounds could release hydrogen within the most important technical requirements in mobile and stationary applications. In this work, the potential of the 1H-pyrrole/tetrahydro-1H-pyrrole and thiophene/tetrahydrothiophene pairs as possible leader structures to synthesize more sustainable LOHCs from costless oil-refining and oil-hydrotreating by-products is shown. According to DFT-M06-HF results, the 3-allyl-1H-pyrrole/3-allyl-tetrahydro-1H-pyrrole pair presented an adequate theoretical hydrogen storage capacity (3.6 %wt H) and a high theoretical dehydrogenation equilibrium yields (% εd = 67.8%) at 453 K. Therefore, this pair is recommended for hydrogen storage stationary applications. On the other hand, the 2-(thiophen-2-yl)-1H-pyrrole/2-(2,3-dihydrothiophen-2-yl)tetrahydropyrrole pair proved to be suitable for both mobile and stationary applications; the storage capacity of this pair was 3.9 %wt H and the theoretical dehydrogenation equilibrium yields at 453 K (% εd = 28.1%) was considered moderate.
publishDate 2021
dc.date.accessioned.none.fl_str_mv 2021-07-29T19:57:24Z
dc.date.available.none.fl_str_mv 2021-07-29T19:57:24Z
dc.date.issued.none.fl_str_mv 2021-02-24
dc.date.submitted.none.fl_str_mv 2021-07-20
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dc.identifier.citation.spa.fl_str_mv Rodolfo Izquierdo, Néstor Cubillan, Mayamaru Guerra, Merlín Rosales. Substituted heterocycles as new candidates for liquid organic hydrogen carriers: In silico design from DFT calculations, International Journal of Hydrogen Energy, https://doi.org/10.1016/j.ijhydene.2021.02.201
dc.identifier.uri.none.fl_str_mv https://hdl.handle.net/20.500.12585/10342
dc.identifier.doi.none.fl_str_mv https://doi.org/10.1016/j.ijhydene.2021.02.201
dc.identifier.instname.spa.fl_str_mv Universidad Tecnológica de Bolívar
dc.identifier.reponame.spa.fl_str_mv Repositorio Universidad Tecnológica de Bolívar
identifier_str_mv Rodolfo Izquierdo, Néstor Cubillan, Mayamaru Guerra, Merlín Rosales. Substituted heterocycles as new candidates for liquid organic hydrogen carriers: In silico design from DFT calculations, International Journal of Hydrogen Energy, https://doi.org/10.1016/j.ijhydene.2021.02.201
Universidad Tecnológica de Bolívar
Repositorio Universidad Tecnológica de Bolívar
url https://hdl.handle.net/20.500.12585/10342
https://doi.org/10.1016/j.ijhydene.2021.02.201
dc.language.iso.spa.fl_str_mv eng
language eng
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dc.rights.accessrights.spa.fl_str_mv info:eu-repo/semantics/openAccess
dc.rights.cc.*.fl_str_mv Attribution-NonCommercial-NoDerivatives 4.0 Internacional
rights_invalid_str_mv http://creativecommons.org/licenses/by-nc-nd/4.0/
Attribution-NonCommercial-NoDerivatives 4.0 Internacional
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eu_rights_str_mv openAccess
dc.format.mimetype.spa.fl_str_mv application/pdf
dc.format.size.none.fl_str_mv 18 páginas
dc.publisher.place.spa.fl_str_mv Cartagena de Indias
dc.source.spa.fl_str_mv International Journal of Hydrogen Energy
institution Universidad Tecnológica de Bolívar
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spelling Izquierdo, Rodolfo7b6c190c-259f-4164-b1b5-3fd77dc74a54Cubillán, Néstor74d72617-769e-4a16-beb5-9f69b66f4c13Guerra, Mayamarú1ba8dbfc-9b4a-42f7-9c0d-b7252ce81e45Rosales, Merlin13b30f47-9a3b-4a99-82bb-976ea3a966042021-07-29T19:57:24Z2021-07-29T19:57:24Z2021-02-242021-07-20Rodolfo Izquierdo, Néstor Cubillan, Mayamaru Guerra, Merlín Rosales. Substituted heterocycles as new candidates for liquid organic hydrogen carriers: In silico design from DFT calculations, International Journal of Hydrogen Energy, https://doi.org/10.1016/j.ijhydene.2021.02.201https://hdl.handle.net/20.500.12585/10342https://doi.org/10.1016/j.ijhydene.2021.02.201Universidad Tecnológica de BolívarRepositorio Universidad Tecnológica de BolívarA new set of compounds based on N- and S-heterocycles were investigated through Density Functional Theory (DFT) for their use as liquid organic hydrogen carriers (LOHCs). The hydrogenated forms of these compounds could release hydrogen within the most important technical requirements in mobile and stationary applications. In this work, the potential of the 1H-pyrrole/tetrahydro-1H-pyrrole and thiophene/tetrahydrothiophene pairs as possible leader structures to synthesize more sustainable LOHCs from costless oil-refining and oil-hydrotreating by-products is shown. According to DFT-M06-HF results, the 3-allyl-1H-pyrrole/3-allyl-tetrahydro-1H-pyrrole pair presented an adequate theoretical hydrogen storage capacity (3.6 %wt H) and a high theoretical dehydrogenation equilibrium yields (% εd = 67.8%) at 453 K. Therefore, this pair is recommended for hydrogen storage stationary applications. On the other hand, the 2-(thiophen-2-yl)-1H-pyrrole/2-(2,3-dihydrothiophen-2-yl)tetrahydropyrrole pair proved to be suitable for both mobile and stationary applications; the storage capacity of this pair was 3.9 %wt H and the theoretical dehydrogenation equilibrium yields at 453 K (% εd = 28.1%) was considered moderate.application/pdf18 páginasenghttp://creativecommons.org/licenses/by-nc-nd/4.0/info:eu-repo/semantics/openAccessAttribution-NonCommercial-NoDerivatives 4.0 Internacionalhttp://purl.org/coar/access_right/c_abf2International Journal of Hydrogen EnergySubstituted heterocycles as new candidates for liquid organic hydrogen carriers: In silico design from DFT calculationsinfo:eu-repo/semantics/articleinfo:eu-repo/semantics/restrictedAccesshttp://purl.org/coar/resource_type/c_2df8fbb1Liquid Organic hydrogen carriers (LOHCs)HeterocyclesPyrroleThiopheneDensity functional theory (DFT)M06-HFLEMBCartagena de IndiasAndersson J, Gronkvist S. 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