Electronic structure of molecular hydrogen in MoS2 nanopores

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dc.creatorOnita, Murilo Kendjy Vieira
dc.creatorRosa, Andreia Luisa da
dc.creatorFrauenheim, Thomas
dc.date.accessioned2023-11-13T13:14:00Z
dc.date.available2023-11-13T13:14:00Z
dc.date.issued2022
dc.description.abstractAtom controlled sub-nanometer MoS2 pores have been recently fabricated with promising applications, such gas sensing, hydrogen storage and DNA translocation. In this work we carried out first-principles calculations of hydrogen adsorption in tiny MoS2 nanopores. Some of the pores show metallic behaviour whereas others have a sizeable band gap. Whereas adsorption of molecular hydrogen on bare pores are dominated by physisorption, adsorption in the nanopores show chemisorption behaviour with high selectivity depending on the pore inner termination. Finally, we show that functionalization with copper atoms leads to does not improve dignificantly the adsorption energies of selected pores.
dc.identifier.citationKENDJY, Murilo; ROSA, Andréia L. da; FRAUENHEIM, Th. Electronic structure of molecular hydrogen in MoS nanopores. Journal of Physics: condensed matter, Bristol, v. 34, n. 4, e044005, 2022. DOI: 10.1088/1361-648X/ac3307. Disponível em: https://iopscience.iop.org/article/10.1088/1361-648X/ac3307. Acesso em: 11 set. 2023.
dc.identifier.doi10.1088/1361-648X/ac3307
dc.identifier.issn0953-8984
dc.identifier.issne- 1361-648X
dc.identifier.urihttps://iopscience.iop.org/article/10.1088/1361-648X/ac3307
dc.language.isoeng
dc.publisher.countryGrã-Bretanha
dc.publisher.departmentInstituto de Física - IF (RMG)
dc.rightsAcesso Restrito
dc.subjectNumbers
dc.subjectMoS2
dc.subjectNanopores
dc.subjectElectronic structure
dc.subjectHydrogen adsorption
dc.titleElectronic structure of molecular hydrogen in MoS2 nanopores
dc.typeArtigo

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