RT info:eu-repo/semantics/article
T1 Simulations of volumetric hydrogen storage capacities of nanoporous carbons: Effect of dispersion interactions as a function of pressure, temperature and pore width
A1 Cabria Álvaro, Iván
K1 Hydrogen storage
K1 Almacenamiento de hidrógeno
K1 Physisorption
K1 Fisisorción
K1 Nanoporous carbons
K1 Carbones nanoporosos
AB Simulations of the hydrogen storage capacities of activated carbons require an accuratetreatment of the interaction of a hydrogen molecule physisorbed on the graphitic-likesurfaces of nanoporous carbons, which is dominated by the dispersion interactions.These interactions are described accurately by high level quantum chemistry methodssuch as the Coupled cluster method with single and double excitations and a non-iterativecorrection for triple excitations (CCSD(T)), but those methods are computationally veryexpensive for large systems and massive simulations. Density functional theory (DFT)based methods that include dispersion interactions are less accurate, but computationallyless expensive. Calculations of the volumetric hydrogen storage capacities of nanoporouscarbons, 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 theinteraction potential energy curves of H2 physisorbed on benzene and graphene obtainedusing the CCSD(T) and second order Møller-Plesset (MP2) methods and the 14 most popularDFT-based methods that include the dispersion interactions at different levels ofcomplexity. The effect of the dispersion interactions on the DFT-based volumetric capacitiesas a function of the pressure, temperature and pore width is evaluated. The error ofthe volumetric capacities obtained with the quantum-thermodynamic model and eachmethod is also calculated and analyzed.
PB Elsevier
SN 0360-3199
YR 2019
FD 2019
LK http://uvadoc.uva.es/handle/10324/36744
UL http://uvadoc.uva.es/handle/10324/36744
LA eng
NO International Journal of Hydrogen Energy, 2019. In Press
NO Producción Científica
DS UVaDOC
RD 27-dic-2024