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Título
Simulations of volumetric hydrogen storage capacities of nanoporous carbons: Effect of dispersion interactions as a function of pressure, temperature and pore width
Autor
Año del Documento
2019
Editorial
Elsevier
Descripción
Producción Científica
Documento Fuente
International Journal of Hydrogen Energy, 2019. In Press
Résumé
Simulations of the hydrogen storage capacities of activated carbons require an accurate
treatment of the interaction of a hydrogen molecule physisorbed on the graphitic-like
surfaces of nanoporous carbons, which is dominated by the dispersion interactions.
These interactions are described accurately by high level quantum chemistry methods
such as the Coupled cluster method with single and double excitations and a non-iterative
correction for triple excitations (CCSD(T)), but those methods are computationally very
expensive for large systems and massive simulations. Density functional theory (DFT)
based methods that include dispersion interactions are less accurate, but computationally
less expensive. Calculations of the volumetric hydrogen storage capacities of nanoporous
carbons, simulated as benzene and graphene slit-shaped pores, have been carried out,
using a quantum-thermodynamic model of the physisorption of H2 on surfaces and the
interaction potential energy curves of H2 physisorbed on benzene and graphene obtained
using the CCSD(T) and second order Møller-Plesset (MP2) methods and the 14 most popular
DFT-based methods that include the dispersion interactions at different levels of
complexity. The effect of the dispersion interactions on the DFT-based volumetric capacities
as a function of the pressure, temperature and pore width is evaluated. The error of
the volumetric capacities obtained with the quantum-thermodynamic model and each
method is also calculated and analyzed.
Palabras Clave
Hydrogen storage
Almacenamiento de hidrógeno
Physisorption
Fisisorción
Nanoporous carbons
Carbones nanoporosos
ISSN
0360-3199
Revisión por pares
SI
Patrocinador
Ministerio de Economía, Industria y Competitividad ( grant MAT2014-54378-R)
Junta de Castilla y León (projects VA050U14 and VA124G18)
Junta de Castilla y León (projects VA050U14 and VA124G18)
Version del Editor
Propietario de los Derechos
© 2019 Elsevier
Idioma
eng
Tipo de versión
info:eu-repo/semantics/acceptedVersion
Derechos
openAccess
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