Chemical principles for electroactive metal-organic frameworks

Aron Walsh, Keith T. Butler, Christopher H. Hendon

Research output: Contribution to journalArticlepeer-review

33 Citations (Scopus)


Metal-organic frameworks (MOFs) are porous ordered arrays of inorganic clusters connected by organic linkers. The compositional diversity of the metal and ligand, combined with varied connectivity, has yielded more than 20,000 unique structures. Electronic structure theory can provide deep insights into the fundamental chemistry and physics of these hybrid compounds and identify avenues for the design of new multifunctional materials. In this article, a number of recent advances in materials modeling of MOFs are reviewed. We present the methodology for predicting the absolute band energies (ionization potentials) of porous solids as compared to those of standard semiconductors and electrical contacts. We discuss means of controlling the optical bandgaps by chemical modification of the organic and inorganic building blocks. Finally, we outline the principles for achieving electroactive MOFs and the key challenges to be addressed.

Original languageEnglish
Pages (from-to)870-876
Number of pages7
JournalMRS Bulletin
Issue number11
Publication statusPublished - 2016 Nov 1

Bibliographical note

Funding Information:
We acknowledge support from The Royal Society, the European Research Council (Grant No. 27757) and the EPSRC (Grant No. EP/M009580/1 and EP/K016288/1). This work used the Extreme Science and Engineering Discovery Environment (XSEDE), which is supported by the National Science Foundation Grant Number ACI-1053575.

Publisher Copyright:
Copyright © Materials Research Society 2016.

All Science Journal Classification (ASJC) codes

  • Materials Science(all)
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry


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