Thumbnail image of graphical abstract

The cover picture shows the potential energy map for CO2 adsorption in a CuII/adeninato/carboxylato metal–biomolecule framework (MBioF) computed by GCMC calculations. The gas adsorption behavior of a family of MBioFs is exhaustively studied on the basis of experimental and simulation data. Moreover, the selectivity towards CO2/H2 and CO/H2 gas mixtures is studied by computing the Henry constants and the binary adsorption isotherms. The results are interpreted by means of potential energy maps, which show how the gas sorption and selectivity features are straightforwardly controlled by modifying the chain length of the carboxylato ligand also shown in the cover picture. Details are discussed in the article by G. Beobide et al. on p. 5921 ff.