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Issue 39, 2020
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Unraveling the synergy between metal–organic frameworks and co-catalysts in photocatalytic water splitting

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Abstract

We investigate the synergy occurring in photocatalytic water splitting between the metal–organic framework MIL-125-NH2 and two co-catalysts, namely NiO and Ni2P, by calculating their band edge alignment with respect to the redox levels of liquid water. For the NiO/H2O and Ni2P/H2O interfaces, we employ an explicit atomistic description of water and perform molecular dynamics simulations considering both molecular and dissociated water adsorbed at the co-catalyst surface. For the MIL-125-NH2/NiO and MIL-125-NH2/Ni2P interfaces, we rely on the concept of charge neutrality and use a scheme combining the electron affinities and the charge neutrality levels of the interface components. We provide a description of the underlying fundamental processes that is consistent with photoluminescence and intrinsic activity experiments and that supports NiO and Ni2P as suitable co-catalysts for MIL-125-NH2 as far as the hydrogen evolution reaction is concerned.

Graphical abstract: Unraveling the synergy between metal–organic frameworks and co-catalysts in photocatalytic water splitting

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Article information


Submitted
18 Jun 2020
Accepted
22 Sep 2020
First published
23 Sep 2020

J. Mater. Chem. A, 2020,8, 20493-20502
Article type
Paper

Unraveling the synergy between metal–organic frameworks and co-catalysts in photocatalytic water splitting

S. Falletta, P. Gono, Z. Guo, S. Kampouri, K. C. Stylianou and A. Pasquarello, J. Mater. Chem. A, 2020, 8, 20493
DOI: 10.1039/D0TA06028C

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