Metal-organic framework electrocatalysis: More than a sum of parts?

Alexander Bagger, Aron Walsh

Research output: Contribution to journalJournal articleResearchpeer-review


The ever cheapening renewable energy calls for an effective means of storing and using electricity. Electrocatalysis is key for transforming electricity into chemical bonds. However, electrolysis is limited by the catalyst at the electrodes. In this work, we explore metal-organic frameworks (MOFs) as potential electrocatalysts. We investigate MOF-525, consisting of Zr nodes and tetrakis(4-carboxyphenyl)porphyrin (TCPP) linkers. We show using density functional theory simulations that metal incorporation in the ligand changes the reactivity in an electrochemical environment. Furthermore, we find that the MOF-derived porphyrin structure has a similar catalytic performance to the MOF itself for the hydrogen evolution, oxygen reduction, and CO2 reduction reactions. Our findings highlight the challenge of using and reporting catalysis from complex hybrid materials, such as MOFs.  
Original languageEnglish
Article number036106
JournalAPL Energy
Issue number3
Number of pages7
Publication statusPublished - 2023


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