Journal article
How to Translate the [LCu2(H)] -Catalysed Selective Decomposition of Formic Acid into H2 and CO2 from the Gas Phase into a Zeolite.
M Krstić, Q Jin, GN Khairallah, RAJ O'Hair, V Bonačić-Koutecký
Chemcatchem | WILEY-V C H VERLAG GMBH | Published : 2018
Abstract
Translating a homogenous catalyst into a heterogeneous catalyst requires a fundamental understanding of how the catalyst “fits” into the zeolite and how the reaction is influenced. Previous studies of bimetallic catalyst design identified a potent copper homobinuclear catalyst, [(L)Cu2(H)]+ for the selective decomposition of formic acid. Here, a close interplay between theory and experiment shows how to preserve this selective reactivity within zeolites. Gas-phase experiments and DFT calculations showed that switching from 1,1-bis(diphenylphosphino)-methane ligand to the 1,8-naphthyridine ligand produced an equally potent catalyst. DFT calculations show that this new catalyst neatly fits int..
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Awarded by Alexander von Humboldt-Stiftung
Funding Acknowledgements
R.A.J.O. acknowledges funding from the Australian Research Council (project number DP150101388) and the Alexander von Humboldt foundation for the award of a senior fellowship, which facilitated stimulating discussions on catalysis with a wide range of chemists. This research was supported by STIM - REI, a project funded by European Union from European Structural and Investment Funds 2014. - 2020., Contract Number KK.01.1.1.01.0003. VBK and MK acknowledge computational facilities of the supercomputer "Bura" at the Universtiy of Rijeka and SRCE at University of Zagreb as well as Prof. Miroslav Radman at MedILS and Split-Dalmatia County for kind support. We thank a reviewer for raising the key issue of the counter-anion.