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Plasma-enhanced catalysis for the upgrading of methane: a review of modelling and simulation methods

2020Journal article Open access
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dc.contributor.authorMaitre, Pierre-André
dc.contributor.authorBieniek, Matthew S.
dc.contributor.authorKechagiopoulos, Panagiotis N.
dc.date.accessioned2022-09-07T10:58:38Z
dc.date.available2022-09-07T10:58:38Z
dc.date.issued2020
dc.description.abstractThe direct upgrading of methane to higher hydrocarbons via plasma-catalysis has received particular attention due to the high valorisation potential of the molecule and methane's wide availability in both fossil and sustainable sources. Extensive experimental work has focused on the study of the performance of plasma-catalytic systems. However, it is recognised that most plasma-surface interactions are still not fully understood, and that the combination of experimental, theoretical and modelling studies is essential to gain a fundamental mechanistic insight, leading to advancements in the field. The current review presents the state-of-the-art of simulation methodologies for plasma-phase kinetics, plasma fluid modelling and plasma-catalyst interactions as these have been applied for methane plasmas. Focus is placed on the species that should be considered during modelling, ranging from stable molecules and radicals to ions and excited states. The types of plasma-chemical processes these species participate in are discussed and the methods for calculating their rates are presented. Modelling approaches spanning from spatially homogeneous and computationally inexpensive zero-dimensional codes to more complex fluid modelling approaches are covered. First principles calculations concerning plasma relevant species interactions with metal surfaces are finally summarised.pt_PT
dc.description.versioninfo:eu-repo/semantics/acceptedVersionpt_PT
dc.identifier.citationMaitre, P. A., Bieniek, M. S., & Kechagiopoulos, P. N. (2020). Plasma-enhanced catalysis for the upgrading of methane: A review of modelling and simulation methods. Reaction Chemistry & Engineering, 5(5), 814-837.pt_PT
dc.identifier.doi10.1039/D0RE00024Hpt_PT
dc.identifier.urihttp://hdl.handle.net/10400.13/4579
dc.language.isoengpt_PT
dc.peerreviewedyespt_PT
dc.publisherRoyal Society of Chemistrypt_PT
dc.relation.publisherversionhttps://pubs.rsc.org/en/content/articlelanding/2020/re/d0re00024h/unauthpt_PT
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/pt_PT
dc.subjectMethanept_PT
dc.subjectPlasma-enhanced catalysispt_PT
dc.subjectUpgradingpt_PT
dc.subject.pt_PT
dc.subjectFaculdade de Ciências Exatas e da Engenhariapt_PT
dc.titlePlasma-enhanced catalysis for the upgrading of methane: a review of modelling and simulation methodspt_PT
dc.typejournal article
dspace.entity.typePublication
oaire.citation.endPage837pt_PT
oaire.citation.issue5pt_PT
oaire.citation.startPage814pt_PT
oaire.citation.titleReaction Chemistry & Engineeringpt_PT
oaire.citation.volume5pt_PT
person.familyNameMaitre
person.familyNameBieniek
person.familyNameKechagiopoulos
person.givenNamePierre-André
person.givenNameMatthew
person.givenNamePanagiotis
person.identifier657372
person.identifier.orcid0000-0003-3739-152X
person.identifier.orcid0000-0001-5847-2228
person.identifier.orcid0000-0002-4575-694X
person.identifier.ridS-8085-2018
person.identifier.scopus-author-id57159390400
person.identifier.scopus-author-id8966301600
rcaap.rightsopenAccesspt_PT
rcaap.typearticlept_PT
relation.isAuthorOfPublication16514de9-df9d-431e-b976-ee0c03b21632
relation.isAuthorOfPublication6993183c-1ad1-4431-a551-320fb2ab2fde
relation.isAuthorOfPublicationfd82db99-6b0e-4876-8d6b-042ab03b99dd
relation.isAuthorOfPublication.latestForDiscovery6993183c-1ad1-4431-a551-320fb2ab2fde

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