Electronic structure of molecular hydrogen in MoS2 nanopores
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2022
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Atom 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.
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Numbers, MoS2, Nanopores, Electronic structure, Hydrogen adsorption
Citação
KENDJY, 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.