Energy-based Descriptors for Photo-Catalytically Active Metal-Organic Frameworks Discovery

Authors: Maria Fumanal1*, Gloria Capano1, Senja Barthel1, Berend Smit1*, Ivano Tavernelli2*

  1. Laboratory of Molecular Simulation, Institut des Sciences et Ingénierie Chimiques, Valais, Ecole Polytechnique Fédérale de Lausanne (EPFL), Rue de l’Industrie 17, CH-1951, Sion, Switzerland
  2. IBM Research Zurich, Säumerstrasse 4, 8803 Rüschlikon, Switzerland
  • Corresponding authors emails:,,

DOI10.24435/materialscloud:2020.0025/v1 (version v1, submitted on 24 February 2020)

How to cite this entry

Maria Fumanal, Gloria Capano, Senja Barthel, Berend Smit, Ivano Tavernelli, Energy-based Descriptors for Photo-Catalytically Active Metal-Organic Frameworks Discovery, Materials Cloud Archive (2020), doi: 10.24435/materialscloud:2020.0025/v1.


Metal-organic frameworks (MOFs) consist of metal nodes that are connected by organic linkers. They are thus highly chemically tunable materials given the broad range of potential linkers and nodes that can be chosen for their synthesis. Their tunability has recently sparked interest for the development of new MOF photo-catalysts for energy-related applications such as hydrogen (H2) evolution and CO2 reduction. The sheer amount of potentially synthesizable MOFs requires to define descriptors that allow to predict their performance with this aim. Herein we propose a systematic computational protocol to determine two energy-based descriptors that are directly related to the performance of a MOF as a photocatalyst. These descriptors assess the UV-vis light absorption capability and the band energy alignment with respect to redox processes and/or co-catalysts energy levels. High-throughput screening based on cost-effective computations of these features is envisioned to aid the discovery of new promising photoactive systems.

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File name Size Description
MD5MD5: bb27fb980c11fcdac2900f53eeb9792d
881 Bytes readme.txt containing detailed description of the dataset folder
MD5MD5: d8f4f5f7610b37787429e2d6fc6c0b17
4.0 GiB The compressed folder contains all the input and output files of the QE, CPMD and CP2K calculations performed to compute the band gap, optical gap and band edge energies reported in the paper for the dataset MOF structures extracted of the CSD.


Files and data are licensed under the terms of the following license: Creative Commons Attribution 4.0 International.

External references

Journal reference
M. Fumanal, G. Capano, S. Barthel, B. Smit, I. Tavernelli, J. Mater. Chem. A (2020) doi:10.1039/c9ta13506e


MOF screening MARVEL/DD4 photocatalysis

Version history

24 February 2020 [This version]