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

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.

Identifier
Source https://archive.materialscloud.org/record/2020.125
Metadata Access https://archive.materialscloud.org/xml?verb=GetRecord&metadataPrefix=oai_dc&identifier=oai:materialscloud.org:542
Provenance
Creator Falletta, Stefano; Gono, Patrick; Guo, Zhendong; Kampouri, Stavroula; Stylianou, Kyriakos C.; Pasquarello, Alfredo
Publisher Materials Cloud
Publication Year 2020
Rights info:eu-repo/semantics/openAccess; Creative Commons Attribution 4.0 International https://creativecommons.org/licenses/by/4.0/legalcode
OpenAccess true
Contact archive(at)materialscloud.org
Representation
Language English
Resource Type Dataset
Discipline Materials Science and Engineering