Publication date: Oct 14, 2020
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.
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|395.8 MiB||Trajectories of the most stable MD at the NiO/H2O and Ni2P/H2O interfaces|
|25.4 KiB||Bulk structures of NiO, Ni2P, and MIL-125-NH2|
|7.3 KiB||Input files for electronic optimization and for the MD simulations|
|647 Bytes||README file containing a description of all files in this record|