Hydrogen storage on the lithium and sodium-decorated inorganic graphenylene

Registro completo de metadados
MetadadosDescriçãoIdioma
Autor(es): dc.contributorUniversidade Estadual Paulista (UNESP)-
Autor(es): dc.contributorFederal University of Paraíba-
Autor(es): dc.contributorFederal University of Pelotas-
Autor(es): dc.contributorFederal University of Rio Grande do Norte-
Autor(es): dc.creatorMartins, Nicolas F.-
Autor(es): dc.creatorMaia, Ary S.-
Autor(es): dc.creatorLaranjeira, José A.S.-
Autor(es): dc.creatorFabris, Guilherme S.L.-
Autor(es): dc.creatorAlbuquerque, Anderson R.-
Autor(es): dc.creatorSambrano, Julio R.-
Data de aceite: dc.date.accessioned2025-08-21T15:14:27Z-
Data de disponibilização: dc.date.available2025-08-21T15:14:27Z-
Data de envio: dc.date.issued2025-04-29-
Data de envio: dc.date.issued2024-01-01-
Fonte completa do material: dc.identifierhttp://dx.doi.org/10.1016/j.ijhydene.2023.10.328-
Fonte completa do material: dc.identifierhttps://hdl.handle.net/11449/309829-
Fonte: dc.identifier.urihttp://educapes.capes.gov.br/handle/11449/309829-
Descrição: dc.descriptionEfficient H2 storage is one of the keys to the energy transition toward global sustainability. Hydrogen energy sources on functionalized 2D materials by metals have been shown as promising alternatives for clean energy systems. In a particular way, we have demonstrated here that the inorganic graphenylene-like silicon carbide (IGP-SiC) weakly adsorbs H2. At the same time, the Li/Na decoration significantly enhances the H2 interaction, accommodating up to 48H2 molecules by a stronger physisorption. Also, scanning bond critical points (BCPs) confirms a great interaction between the Li(Na)@IGP-SiC systems and the hydrogen, a distinct scenario for the pristine IGP-SiC. Gravimetrically, hydrogen densities reach 8.27 wt% (Li) and 6.78 wt% (Na), exceeding the U.S. Department of Energy (5.6 wt%) benchmark. Regarding thermodynamic stability, the desorption temperatures at ambient conditions are suitable for hydrogen storage devices. Therefore, Li(Na)@IGP-SiC systems emerge as high-capacity hydrogen storage materials.-
Descrição: dc.descriptionConselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)-
Descrição: dc.descriptionCoordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)-
Descrição: dc.descriptionModeling and Molecular Simulation Group São Paulo State University, SP-
Descrição: dc.descriptionChemistry Department Federal University of Paraíba, PB-
Descrição: dc.descriptionPost-Graduate Program in Materials Science and Engineering Federal University of Pelotas, RS-
Descrição: dc.descriptionChemistry Institute Federal University of Rio Grande do Norte, RN-
Descrição: dc.descriptionModeling and Molecular Simulation Group São Paulo State University, SP-
Descrição: dc.descriptionCNPq: 150187/2023-
Descrição: dc.descriptionCNPq: 307213/2021–8-
Descrição: dc.descriptionCAPES: 88887.827928/2023-00-
Formato: dc.format98-107-
Idioma: dc.languageen-
Relação: dc.relationInternational Journal of Hydrogen Energy-
???dc.source???: dc.sourceScopus-
Palavras-chave: dc.subject2D materials-
Palavras-chave: dc.subjectBiphenylene sheet-
Palavras-chave: dc.subjectDFT-
Palavras-chave: dc.subjectGraphenylene-
Palavras-chave: dc.subjectHydrogen storage-
Palavras-chave: dc.subjectMetal decoration-
Título: dc.titleHydrogen storage on the lithium and sodium-decorated inorganic graphenylene-
Tipo de arquivo: dc.typelivro digital-
Aparece nas coleções:Repositório Institucional - Unesp

Não existem arquivos associados a este item.