Abstract
Correlations among atomic structure, chemical reactivity, charge transfer and electronic structure properties were investigated in nanoporous carbon at different mass densities. The model structures have been generated by a heat-quench procedure using Density Functional Theory calculations and first-principles quantum molecular dynamics simulations. Reactive points seem to be highly dependent of the local structure of the material. The results showed that sponge-like nanoporous carbons are good candidates to graft polyoxometalates since they presented a stronger interaction with the carbon substrate. The charge transfer is from the nanoporous carbon to the polyoxometalate and a covalent interaction was observed for a density of 0.75 g/cm3. Our materials developed an electronic band around the Fermi level.
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