Amorphous PAF-1: Guiding the Rational Design of Ultraporous Materials

A number of topological structures for PAF-1 are compared with an amorphous structure for PAF-1, reproducing the ultrahigh surface area and pore volume observed experimentally. We compare the porosity properties of these structures and discuss potential structural strategies for increasing porosity and gas uptake properties. The PAF-1 network formation mechanism is simulated through use of an automated generation process, revealing the importance of the solvent in the resulting network structure and porosity properties. This opens up new rational design strategies and considerations for developing the next generation of porous framework materials.