DFT/CCSD(T) investigation of the interaction of molecular hydrogen with carbon nanostructures

0332530 - ÚOCHB 2010 RIV DE eng J - Journal Article
Rubeš, Miroslav - Bludský, Ota
DFT/CCSD(T) investigation of the interaction of molecular hydrogen with carbon nanostructures.
ChemPhysChem. Roč. 10, č. 11 (2009), s. 1868-1873. ISSN 1439-4235. E-ISSN 1439-7641
R&D Projects: GA AV ČR IAA400550613; GA MŠMT LC512
Institutional research plan: CEZ:AV0Z40550506
Keywords : molecular hydrogen * physisorption * graphene * nanotubes
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 3.453, year: 2009

The interaction of molecular hydrogen with carbon nanostructures is investigated within the DFT/CC correction scheme. The DFT/CC results are compared with the benchmark calculations at the CCSD(T) level of theory for benzene and naphthalene, and at the MP2 level for the more extended systems. The results for H2 adsorbed on graphene as well as single-wall carbon nanotubes (SWCNT) are presented. The DFT/CC binding energy on graphene of 5.4 kJ/mol is in good agreement with experiment (5.00+-0.05 kJ/mol). For (10,10)-SWCNT, the H2 molecule is mostly stabilized inside the tube with an estimated binding energy of 7.2 kJ/mol.
Permanent Link: http://hdl.handle.net/11104/0177770