Nanoporous graphene and H-BN from BCN precursors: first-principles calculations

Página do item simplificado
dc.creatorRafael Freitas Dias
dc.creatorJonathan da Rocha Martins
dc.creatorHelio Chacham
dc.creatorAlan Barros de Oliveira
dc.creatorTaíse Matte Manhabosco
dc.creatorRonaldo Junio Campos Batista
dc.date.accessioned2024-01-01T12:54:50Z
dc.date.accessioned2025-09-09T00:03:22Z
dc.date.available2024-01-01T12:54:50Z
dc.date.issued2018
dc.description.sponsorshipCNPq - Conselho Nacional de Desenvolvimento Científico e Tecnológico
dc.description.sponsorshipFAPEMIG - Fundação de Amparo à Pesquisa do Estado de Minas Gerais
dc.description.sponsorshipCAPES - Coordenação de Aperfeiçoamento de Pessoal de Nível Superior
dc.description.sponsorshipINCT – Instituto nacional de ciência e tecnologia (Antigo Instituto do Milênio)
dc.identifier.doihttps://doi.org/10.1021/acs.jpcc.7b09908
dc.identifier.issn1932-7455
dc.identifier.urihttps://hdl.handle.net/1843/62221
dc.languageeng
dc.publisherUniversidade Federal de Minas Gerais
dc.relation.ispartofThe Journal of Physical Chemistry C
dc.rightsAcesso Restrito
dc.subjectEnergia
dc.subjectNitretos
dc.subjectPorosidade
dc.subjectGrafeno
dc.subject.otherEnergy
dc.subject.otherNitrides
dc.subject.otherPorosity
dc.subject.otherTwo dimensional materials
dc.titleNanoporous graphene and H-BN from BCN precursors: first-principles calculations
dc.typeArtigo de periódico
local.citation.epage3864
local.citation.issue7
local.citation.spage3856
local.citation.volume122
local.description.resumoWe propose, based on results of first-principles calculations, that nanoporous graphene and h-BN might be efficiently produced from B–C–N layers as precursors. In our calculations, we find that the removal of the h-BN islands that naturally occur in BN-doped graphene, forming nanoporous graphene, requires less energy than if pristine graphene is used as a precursor. The same reduction ΔEf in pore formation energy is found for nanoporous h-BN obtained from graphene-doped BN as a precursor. ΔEf is found to increase linearly as a function of the number of B–C and N–C bonds at the island boundary, with the slope being nearly the same for either porous graphene or porous h-BN. This is explained by an analytical bond-energy model. In the case of porous graphene, we find that the pore formation energy would be further reduced by passivation by pyridinic and quaternary remnant nitrogen atoms at the pore edges, a mechanism that is found to be more effective than the passivation by hydrogen atoms. Both mechanisms for pore formation energy reduction should lead to a possibly efficient method for nanoporous graphene production.
local.identifier.orcidhttps://orcid.org/0000-0001-6159-8526
local.identifier.orcidhttp://orcid.org/0000-0003-3861-9872
local.identifier.orcidhttps://orcid.org/0000-0001-5041-9094
local.identifier.orcidhttps://orcid.org/0000-0002-6803-2223
local.identifier.orcidhttps://orcid.org/0000-0002-4255-5763
local.identifier.orcidhttps://orcid.org/0000-0002-7471-4968
local.publisher.countryBrasil
local.publisher.departmentICX - DEPARTAMENTO DE FÍSICA
local.publisher.initialsUFMG
local.url.externahttps://pubs.acs.org/doi/10.1021/acs.jpcc.7b09908

Arquivos

Licença do pacote

Agora exibindo 1 - 1 de 1
Imagem de Miniatura
Nome:
License.txt
Tamanho:
978 B
Formato:
Plain Text
Descrição:
Baixar

Coleções

Artigo de Periódico

Logo UFMG