Database Design for Double-Linker Metal–Organic Frameworks

Most metal–organic frameworks are composed of
a single organic
linker bridging between two different metal clusters. On the other
hand, “double-linker” MOFs, which can be formed by bridging
two different metal clusters with two organic ligands, are comparatively
rare. In this work, we devise an algorithm that can computationally
generate these double-linker MOFs and use our strategy to build a
large database of hypothetical double-linker MOFs. These MOFs tend
to have large pore volumes compared to other experimentally synthesized
MOFs and can serve to expand the set of potential MOFs for various
energy and environmental-related applications.