Abstract
The dynamics of adsorbed CO2 in the metal-organic framework Zn-2(bdc)(2) dabco (DMOF-1) was investigated using molecular dynamics (MD) simulations and C-13 NMR spectroscopy. The statistical analysis of the MD trajectories suggest a preferred localization of the CO2 molecules in the Zn-2(bdc)(4) corners of the DMOF-1 lattice.
The adsorbed molecules retain a high but anisotropic rotational and translational mobility in the channel system. Based on these MD-results, the residual chemical shift anisotropy (MD)= -114ppm and the diffusion anisotropy (D-parallel to/D-perpendicular to)(MD)= 9.8 +/- 0.5 were calculated.
They are found to be in reasonable agreement with the experimental NMR data of (NMR)= (55 +/- 2) ppm and (D-parallel to/D-perpendicular to)(NMR)=3 respectively. (C) 2015 Elsevier Inc. All rights reserved.