caa a22 4500 605511268 CHVBK 20210128100650.0 cr unu---uuuuu 210128e20150901xx s 000 0 eng 10.1007/s00894-015-2765-3 doi (NATIONALLICENCE)springer-10.1007/s00894-015-2765-3 Modeling studies on the uptake of hydrogen molecules by graphene [Elektronische Daten] [Chang Kim, Byung Park, Soo Park, Chan Kim] Detailed ab initio molecular orbital calculations on the interactions of molecular hydrogen, H2, with various poly-aromatic hydrocarbons (PAHs) as a model system for graphene were carried out to accurately describe the physisorption phenomenon. The binding energies corrected for the basis set superposition error, ΔEbind(BSSE), were obtained using the optimized geometries at the MP2 level with a large basis set and were compared with the single point binding energies, denoted as ΔEbind(BSSE-s), using large basis sets on the geometries optimized at the small basis sets, such as SVP and TZVP. The calculations showed that the ΔEbind(BSSE-s) values were similar to those at the MP2 level with the large basis sets. The binding strength increased gradually with increasing size of the PAHs. The ΔEbind(BSSE-s) for an infinite graphene sheet was estimated to be −1.70kcalmol−1 using the non-linear curve fitting method. The present work could be expected to provide more useful and reliable information on H2 physisorption. Graphical abstract Detailed ab initio molecular orbital calculations on the interactions of molecular hydrogen with various poly-aromatic hydrocarbons as a model system for graphene indicate that the perpendicular type A is the most favorable and the binding energy on an infinite graphene sheet is estimated to be −1.70kcal mol−1. Springer-Verlag Berlin Heidelberg, 2015 Binding energy calculation nationallicence MP2 calculations nationallicence Non-linear curve fitting method nationallicence Physisorption of hydrogen molecule nationallicence Poly-aromatic hydrocarbons nationallicence Kim Chang Department of Chemistry and Chemical Engineering and Center for Design and Applications of Molecular Catalysts, Inha University, 100 Inha-ro, Nam-gu, 402-751, Incheon, Korea aut Park Byung Department of Chemistry and Chemical Engineering and Center for Design and Applications of Molecular Catalysts, Inha University, 100 Inha-ro, Nam-gu, 402-751, Incheon, Korea aut Park Soo Department of Chemistry and Chemical Engineering and Center for Design and Applications of Molecular Catalysts, Inha University, 100 Inha-ro, Nam-gu, 402-751, Incheon, Korea aut Kim Chan Department of Chemistry and Chemical Engineering and Center for Design and Applications of Molecular Catalysts, Inha University, 100 Inha-ro, Nam-gu, 402-751, Incheon, Korea aut Journal of Molecular Modeling Springer Berlin Heidelberg 21/9(2015-09-01), 1-7 1610-2940 21:9<1 2015 21 894 https://doi.org/10.1007/s00894-015-2765-3 text/html Onlinezugriff via DOI BK010053 XK010053 XK010000 Metadata rights reserved Springer special CC-BY-NC licence nationallicence 1 research-article jats NATIONALLICENCE NATIONALLICENCE NL-springer NATIONALLICENCE 856 40 https://doi.org/10.1007/s00894-015-2765-3 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Kim Chang Department of Chemistry and Chemical Engineering and Center for Design and Applications of Molecular Catalysts, Inha University, 100 Inha-ro, Nam-gu, 402-751, Incheon, Korea aut NATIONALLICENCE 700 1- Park Byung Department of Chemistry and Chemical Engineering and Center for Design and Applications of Molecular Catalysts, Inha University, 100 Inha-ro, Nam-gu, 402-751, Incheon, Korea aut NATIONALLICENCE 700 1- Park Soo Department of Chemistry and Chemical Engineering and Center for Design and Applications of Molecular Catalysts, Inha University, 100 Inha-ro, Nam-gu, 402-751, Incheon, Korea aut NATIONALLICENCE 700 1- Kim Chan Department of Chemistry and Chemical Engineering and Center for Design and Applications of Molecular Catalysts, Inha University, 100 Inha-ro, Nam-gu, 402-751, Incheon, Korea aut NATIONALLICENCE 773 0- Journal of Molecular Modeling Springer Berlin Heidelberg 21/9(2015-09-01), 1-7 1610-2940 21:9<1 2015 21 894