(163q) High-Throughput Computational Design and Discovery of Conductive Materials in the CSD MOF Subset | AIChE

(163q) High-Throughput Computational Design and Discovery of Conductive Materials in the CSD MOF Subset


Zanca, F. - Presenter, University of Sheffield
Moghadam, P. Z., Northwestern University
Chong, S., Korea Advanced Institute of Science and Technology
Monserrat, B., University of Cambridge
Fairen-Jimenez, D., University of Cambridge
MOFs are innovative porous materials, and have been widely studied for the past
two decades for applications in different areas including gas storage, gas separation
and catalysis. Here, we aim to study electrical conductivity in MOFs, a less explored but interesting
property that can bring promising opportunities in energy storage and
sensing application. Due to their high porosity and surface area, MOFs are poor electrical
conductors. Here, to identify promising conductive structures, we
performed high-throughput screening of the existing ca. 90,000 structures in the CSD MOF
subset 1 — characterising the band gap and examining the presence or absence of metallic
behavior. The first set of selection criteria was developed based on the nature of MOFs’ surface
chemistry with a focus on the type of the secondary building unit and the ligand. We focused on
MOFs containing open shell metals, metal clusters and highly conjugated linkers that can facilitate
through-linker charge transfer between metals. The second set of criteria involved the presence of
linkers containing metal-S, or -N coordination, redox-active linkers, π-π stacking, and mixed
valence metals. For the ca. 1000 structures shortlisted, we then performed DFT calculations to
derive useful insights into structure-conductivity relationships in MOFs, identify top-performing
conductive MOFs, and to delineate key chemical and physical features in MOFs that influence their
conductive properties for the first time. The results guide MOF researchers to assess and design
conductive structures for electronics, energy storage and sensing applications.