Evaluation of carbon nanoscroll materials for post-combustion CO2 capture

Detalhes bibliográficos
Autor(a) principal: Martins, Eric Perim, 1985-
Data de Publicação: 2016
Outros Autores: Skaf, Munir Salomão, 1963-, Galvão, Douglas Soares, 1961-
Tipo de documento: Artigo
Título da fonte: Repositório da Produção Científica e Intelectual da Unicamp
Texto Completo: https://hdl.handle.net/20.500.12733/4258
Resumo: Agradecimentos: The authors would like to thank the University of Ottawa and FAPESP for a collaborative FAPESP-CALDO grant that supported this work. This work was supported in part by the Brazilian Agencies CAPES, CNPq and FAPESP and the Canadian Agencies of NSERC and the Canada Research Chairs program. The authors thank the Center for Computational Engineering and Sciences at Unicamp for financial support through the FAPESP/CEPID Grant # 2013/08293-7. We are also grateful for computing resources provided by Canada Foundation for Innovation and Compute Canada
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spelling Evaluation of carbon nanoscroll materials for post-combustion CO2 captureNitreto de boroBoron nitrideArtigo originalAdsorçãoDinâmicaSimulaçãoAdsorptionDynamicsSimulationAgradecimentos: The authors would like to thank the University of Ottawa and FAPESP for a collaborative FAPESP-CALDO grant that supported this work. This work was supported in part by the Brazilian Agencies CAPES, CNPq and FAPESP and the Canadian Agencies of NSERC and the Canada Research Chairs program. The authors thank the Center for Computational Engineering and Sciences at Unicamp for financial support through the FAPESP/CEPID Grant # 2013/08293-7. We are also grateful for computing resources provided by Canada Foundation for Innovation and Compute CanadaAbstract: Carbon nanoscrolls are similar to multi-walled carbon nanotubes but constructed from rolled graphene sheets into papyrus-like structures. In this work, molecular simulations are used to evaluate the post-combustion CO2 capture properties of nanoscrolls made of graphene, a-, ß-, and ?-graphyne, boron nitride, and three types of carbon nitride. The CO2 uptake capacity, CO2/N2 selectivity and CO2 working capacity were computed with grand canonical Monte Carlo simulations at conditions relevant to post-combustion CO2 capture. The interlayer spacing of the nanoscrolls was optimized for each property and sheet material. For graphene nanoscrolls, the optimal interlayer spacing of 7.3 Å was identified for both the CO2 uptake and selectivity, while for working capacity the optimal interlayer spacing was determined to be 8.6 Å. It was found that the CO2 uptake capacity of the materials correlated to the density of the sheets from which they were formed. Nanoscrolls made from graphene and boron nitride, which have the highest number of atoms per unit area, also showed the highest CO2 uptakes. At 0.15 bar CO2, 313 K, graphene and boron nitride nanoscrolls exhibited exceptional CO2 uptake capacities of 7.7 and 8.2 mmol/g, respectively, while also exhibiting high CO2/N2 selectivities of 135 and 153, respectively. Molecular dynamics simulations were used to examine the adsorption kinetics. The simulations showed that an empty graphene nanoscroll with a roll length of 200 Å could adsorb CO2 into the center of the roll within 10 ns. Materials with pores that can allow CO2 to pass through, such as graphynes, showed much faster adsorption timesFUNDAÇÃO DE AMPARO À PESQUISA DO ESTADO DE SÃO PAULO - FAPESPCONSELHO NACIONAL DE DESENVOLVIMENTO CIENTÍFICO E TECNOLÓGICO - CNPQCOORDENAÇÃO DE APERFEIÇOAMENTO DE PESSOAL DE NÍVEL SUPERIOR - CAPESFechadoUNIVERSIDADE ESTADUAL DE CAMPINASMartins, Eric Perim, 1985-Skaf, Munir Salomão, 1963-Galvão, Douglas Soares, 1961-2016info:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/articleapplication/pdfhttps://hdl.handle.net/20.500.12733/4258MARTINS, Eric Perim; SKAF, Munir Salomão; GALVÃO, Douglas Soares. Evaluation of carbon nanoscroll materials for post-combustion CO2 capture. Carbon. Oxford : Elsevier, 2016. Vol. 101, (2016), p. 218-225. Disponível em: https://hdl.handle.net/20.500.12733/4258. Acesso em: 24 mai. 2023.Inglêshttps://repositorio.unicamp.br/acervo/detalhe/1169034reponame:Repositório da Produção Científica e Intelectual da Unicampinstname:Universidade Estadual de Campinas (UNICAMP)instacron:UNICAMPinfo:eu-repo/semantics/openAccess2022-06-01T13:52:21Zoai:https://www.repositorio.unicamp.br/:1169034Repositório InstitucionalPUBhttp://repositorio.unicamp.br/oai/requestreposip@unicamp.bropendoar:2022-06-01T13:52:21Repositório da Produção Científica e Intelectual da Unicamp - Universidade Estadual de Campinas (UNICAMP)false
dc.title.none.fl_str_mv Evaluation of carbon nanoscroll materials for post-combustion CO2 capture
title Evaluation of carbon nanoscroll materials for post-combustion CO2 capture
spellingShingle Evaluation of carbon nanoscroll materials for post-combustion CO2 capture
Martins, Eric Perim, 1985-
Nitreto de boro
Boron nitride
Artigo original
Adsorção
Dinâmica
Simulação
Adsorption
Dynamics
Simulation
title_short Evaluation of carbon nanoscroll materials for post-combustion CO2 capture
title_full Evaluation of carbon nanoscroll materials for post-combustion CO2 capture
title_fullStr Evaluation of carbon nanoscroll materials for post-combustion CO2 capture
title_full_unstemmed Evaluation of carbon nanoscroll materials for post-combustion CO2 capture
title_sort Evaluation of carbon nanoscroll materials for post-combustion CO2 capture
author Martins, Eric Perim, 1985-
author_facet Martins, Eric Perim, 1985-
Skaf, Munir Salomão, 1963-
Galvão, Douglas Soares, 1961-
author_role author
author2 Skaf, Munir Salomão, 1963-
Galvão, Douglas Soares, 1961-
author2_role author
author
dc.contributor.none.fl_str_mv UNIVERSIDADE ESTADUAL DE CAMPINAS
dc.contributor.author.fl_str_mv Martins, Eric Perim, 1985-
Skaf, Munir Salomão, 1963-
Galvão, Douglas Soares, 1961-
dc.subject.por.fl_str_mv Nitreto de boro
Boron nitride
Artigo original
Adsorção
Dinâmica
Simulação
Adsorption
Dynamics
Simulation
topic Nitreto de boro
Boron nitride
Artigo original
Adsorção
Dinâmica
Simulação
Adsorption
Dynamics
Simulation
description Agradecimentos: The authors would like to thank the University of Ottawa and FAPESP for a collaborative FAPESP-CALDO grant that supported this work. This work was supported in part by the Brazilian Agencies CAPES, CNPq and FAPESP and the Canadian Agencies of NSERC and the Canada Research Chairs program. The authors thank the Center for Computational Engineering and Sciences at Unicamp for financial support through the FAPESP/CEPID Grant # 2013/08293-7. We are also grateful for computing resources provided by Canada Foundation for Innovation and Compute Canada
publishDate 2016
dc.date.none.fl_str_mv 2016
dc.type.status.fl_str_mv info:eu-repo/semantics/publishedVersion
dc.type.driver.fl_str_mv info:eu-repo/semantics/article
format article
status_str publishedVersion
dc.identifier.uri.fl_str_mv https://hdl.handle.net/20.500.12733/4258
MARTINS, Eric Perim; SKAF, Munir Salomão; GALVÃO, Douglas Soares. Evaluation of carbon nanoscroll materials for post-combustion CO2 capture. Carbon. Oxford : Elsevier, 2016. Vol. 101, (2016), p. 218-225. Disponível em: https://hdl.handle.net/20.500.12733/4258. Acesso em: 24 mai. 2023.
url https://hdl.handle.net/20.500.12733/4258
identifier_str_mv MARTINS, Eric Perim; SKAF, Munir Salomão; GALVÃO, Douglas Soares. Evaluation of carbon nanoscroll materials for post-combustion CO2 capture. Carbon. Oxford : Elsevier, 2016. Vol. 101, (2016), p. 218-225. Disponível em: https://hdl.handle.net/20.500.12733/4258. Acesso em: 24 mai. 2023.
dc.language.iso.fl_str_mv Inglês
language_invalid_str_mv Inglês
dc.relation.none.fl_str_mv https://repositorio.unicamp.br/acervo/detalhe/1169034
dc.rights.driver.fl_str_mv info:eu-repo/semantics/openAccess
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv application/pdf
dc.source.none.fl_str_mv reponame:Repositório da Produção Científica e Intelectual da Unicamp
instname:Universidade Estadual de Campinas (UNICAMP)
instacron:UNICAMP
instname_str Universidade Estadual de Campinas (UNICAMP)
instacron_str UNICAMP
institution UNICAMP
reponame_str Repositório da Produção Científica e Intelectual da Unicamp
collection Repositório da Produção Científica e Intelectual da Unicamp
repository.name.fl_str_mv Repositório da Produção Científica e Intelectual da Unicamp - Universidade Estadual de Campinas (UNICAMP)
repository.mail.fl_str_mv reposip@unicamp.br
_version_ 1766887292342894592

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