Recommended by

Indexed by

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

Stefano Falletta1*, Patrick Gono1*, Zhendong Guo1*, Stavroula Kampouri2*, Kyriakos C. Stylianou2*, Alfredo Pasquarello1*

1 Chaire de Simulation à l'Echelle Atomique (CSEA), École Polytechnique Fédérale de Lausanne (EPFL), CH-1015 Lausanne, Switzerland

2 Laboratory of Molecular Simulation (LSMO), Institute of Chemical Sciences and Engineering, École Polytechnique Fédérale de Lausanne (EPFL), CH-1951 Sion, Switzerland

* Corresponding authors emails: stefano.falletta@epfl.ch, patrick.gono@epfl.ch, zhendongguozju@gmail.com, stavroula.kampouri@epfl.ch, kyriakos.stylianou@oregonstate.edu, alfredo.pasquarello@epfl.ch
DOI10.24435/materialscloud:ge-at [version v1]

Publication date: Oct 14, 2020

How to cite this record

Stefano Falletta, Patrick Gono, Zhendong Guo, Stavroula Kampouri, Kyriakos C. Stylianou, Alfredo Pasquarello, Unraveling the synergy between metal-organic frameworks and co-catalysts in photocatalytic water splitting, Materials Cloud Archive 2020.125 (2020), doi: 10.24435/materialscloud:ge-at.


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.

Materials Cloud sections using this data

No Explore or Discover sections associated with this archive record.


File name Size Description
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


Files and data are licensed under the terms of the following license: Creative Commons Attribution 4.0 International.
Metadata, except for email addresses, are licensed under the Creative Commons Attribution Share-Alike 4.0 International license.

External references

Journal reference (Paper in which the method is described)


Density functional calculations Electronic structure of atoms & molecules First-principles calculations Photocatalysis Water splitting Metal-organic frameworks co-catalyst Molecular dynamics Hydrogen evolution MARVEL/DD4

Version history:

2020.125 (version v1) [This version] Oct 14, 2020 DOI10.24435/materialscloud:ge-at