Simulations of volumetric hydrogen storage capacities of nanoporous carbons: Effect of dispersion interactions as a function of pressure,temperature and pore width |
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| Affiliation: | 1. Departamento de Informática y Automática, Universidad Nacional de Educación a Distancia (UNED), Spain;2. Institute of Engineering Thermodynamics, Deutsches Zentrum Fur Luft und Raumfahrt (DLR), 70569, Stuttgart, Germany;1. Green Vehicle Technology Research Centre, Department of Automobile Engineering, SRM Institute of Science and Technology, Kattankulathur, 603203;2. Electrochemical Energy Laboratory, Department of Chemistry, SRM Institute of Science and Technology, Kattankulathur, 603203, India;3. Campus Mont Houy, F-5931 LAMIH UMR CNRS 8201, Department of Mechanical Engineering, University of Valenciennes (UVHC), Campus Mont-Houy, ValenciennesCedex 9, F-59313 France;1. Instituto Potosino de Investigación Científica y Tecnológica, Camino a la Presa San José 2055. Lomas 4a Sec, San Luis Potosí, 78216, México;2. Centro de Investigación y de Estudios Avanzados del Instituto Politécnico Nacional Unidad Guadalajara de Ingeniería Avanzada, Av. del Bosque 1145, Colonia el Bajío, Zapopan 45019, Jalisco, México;3. Central Mining Institute, Pl. Gwarków 1, 40-166 Katowice, Poland;1. Faculty of Mechanical Engineering, Yildiz Technical University, Besiktas, Istanbul, Turkey;2. Faculty of Engineering and Applied Science, University of Ontario Institute of Technology, Oshawa, Ontario, Canada;1. Vocational School of Technical Science, Department of Electrical and Energy, Aksaray University, 68100, Aksaray, Turkey;2. Department of Mechatronics Engineering, Faculty of Technology, Isparta University of Applied Sciences, 32100, Isparta, Turkey;3. Department of Energy System Engineering, Faculty of Technology, Isparta University of Applied Sciences, 32100, Isparta, Turkey |
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| Abstract: | 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. |
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| Keywords: | Hydrogen storage Hydrogen physisorption Nanoporous carbons Dispersion interactions Graphene DFT |
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