Journal article

Models Facilitating the Design of a New Metal-Organic Framework Catalyst for the Selective Decomposition of Formic Acid into Hydrogen and Carbon Dioxide

Richard AJ O'Hair, Antonija Mravak, Marjan Krstic, Vlasta Bonacic-Koutecky



Here we describe a new conceptual approach for the design of a heterogeneous metal-organic framework (MOF) catalyst based on UiO-67 for the selective decarboxylation of formic acid, a reaction with important applications in hydrogen storage and in situ generation of H 2 . Models for the {CuH} reactive catalytic site at the organic linker are assessed. In the first model system, gas-phase mass spectrometry experiments and DFT calculations on a fixed charge bathophen ligated copper hydride complex, [(phen*)Cu(H)] 2− , were used to demonstrate that it acts as a catalyst for the selective decomposition of formic acid into H 2 and CO 2 via a two-step catalytic cycle. In the first step liberation ..

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University of Melbourne Researchers


Awarded by Australian Research Council

Awarded by project STIM - REI - European Union through the European Regional Development Fund - the Operational Programme Competitiveness and Cohesion2014-2020

Funding Acknowledgements

R.A.J.O. thanks Profs. Seth Cohen, Brendan Abrahams and Dr. Carol Hua for valuable discussions and acknowledges funding from the Australian Research Council (project number DP180101187) and the Alexander Humboldt foundation for the award of a senior fellowship, which facilitated stimulating discussions on catalysis with a wide range of chemists. This research was partially supported by the project STIM - REI, Contract Number: KK., funded by the European Union through the European Regional Development Fund -the Operational Programme Competitiveness and Cohesion2014-2020 (KK. VBK, MK, and AM acknowledge computational facilities of the supercomputer "Bura" at the University of Rijeka and SRCE at University of Zagreb as well as Prof. Miroslav Radman at MedILS and Split-Dalmatia County for support.