Por favor, use este identificador para citar o enlazar este ítem:https://uvadoc.uva.es/handle/10324/78347
Título
Funnel mechanism for the filtration of gases through nanopores in layered membranes of carbon materials
Año del Documento
2025
Editorial
Elsevier
Descripción
Producción Científica
Documento Fuente
Surfaces and Interfaces, 2025, vol. 72, p. 107127
Resumen
Ab initio molecular dynamics simulations provide novel information on the mechanisms of filtration of CO2 and CH4 gases through the nanopores of graphdiyne (GDY) and boron-graphdiyne (BGDY) layered materials. The molecules follow a funnel mechanism, in which molecules falling in the catchment area of the funnel (the wide upper region) deviate from their original path and cross the pore through a region around the center of the pore (the narrow tube at the bottom of the funnel). The critical parameter for a successful crossing is the size ratio of molecule and pore. The relevant pore size is not its geometrical size but an effective size accounting for the extension of the electronic cloud of the carbon chains bounding the pore. Very important is also the anisotropy in the form of the molecule. The linear CO2 molecule can take advantage of the orientation of its axis to decrease the effective size when crossing the narrow pores of GDY. The simulations reveal the relevance of the vibrational motion of the molecules, because the vibrations modulate the effective dynamical size of the molecules.
Materias Unesco
22 Física
Palabras Clave
Nanopores
Filtration
Molecular gases
Graphdiyne
Boron graphdiyne
ISSN
2468-0230
Revisión por pares
SI
Patrocinador
Trabajo financiado por el Ministerio de Ciencia e Innovación de España (subvención PID2022-138340OB-I00, financiada por MCIN/AEI/ 10.13039/501100011033 y FSE+)
Junta de Castilla y León (Apoyo a GIR, Proyecto VA029G24)
Junta de Castilla y León (Apoyo a GIR, Proyecto VA029G24)
Version del Editor
Propietario de los Derechos
© 2025 The Author(s)
Idioma
eng
Tipo de versión
info:eu-repo/semantics/publishedVersion
Derechos
openAccess
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