Confinement-modulated diffusion of alkenes in NU-1000 framework material

Abstract

Metal–organic frameworks (MOFs) and similar molecular frameworks are increasingly investigated in catalysis for energy applications due to the tunability of these materials for spatially controlled positioning of catalytic active sites, combined with tailor-made porosity. However, because of the complex interplay of catalytic reactions and diffusion processes, the influence of the framework is not well understood. In this study, we used molecular dynamics (MD) and grand canonical Monte Carlo (GCMC) simulations to explore the confinement effects of the NU-1000 MOF on the diffusivity and adsorption of α-olefins. We provide a direct comparison of diffusion coefficients under non-confined conditions and a reduction in diffusion constants primarily governed by MOF–olefin interactions rather than olefin–olefin interactions, with higher mobility along the channel axis than perpendicular to it.