<?xml version='1.0' encoding='utf-8'?> <oai_dc:dc xmlns:dc="http://purl.org/dc/elements/1.1/" xmlns:oai_dc="http://www.openarchives.org/OAI/2.0/oai_dc/" xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xsi:schemaLocation="http://www.openarchives.org/OAI/2.0/oai_dc/ http://www.openarchives.org/OAI/2.0/oai_dc.xsd"> <dc:creator>Falletta, Stefano</dc:creator> <dc:creator>Gono, Patrick</dc:creator> <dc:creator>Guo, Zhendong</dc:creator> <dc:creator>Kampouri, Stavroula</dc:creator> <dc:creator>Stylianou, Kyriakos C.</dc:creator> <dc:creator>Pasquarello, Alfredo</dc:creator> <dc:date>2020-10-14</dc:date> <dc:description>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.</dc:description> <dc:identifier>https://archive.materialscloud.org/record/2020.125</dc:identifier> <dc:identifier>doi:10.24435/materialscloud:ge-at</dc:identifier> <dc:identifier>mcid:2020.125</dc:identifier> <dc:identifier>oai:materialscloud.org:542</dc:identifier> <dc:language>en</dc:language> <dc:publisher>Materials Cloud</dc:publisher> <dc:rights>info:eu-repo/semantics/openAccess</dc:rights> <dc:rights>Creative Commons Attribution 4.0 International https://creativecommons.org/licenses/by/4.0/legalcode</dc:rights> <dc:subject>Density functional calculations</dc:subject> <dc:subject>Electronic structure of atoms & molecules</dc:subject> <dc:subject>First-principles calculations</dc:subject> <dc:subject>Photocatalysis</dc:subject> <dc:subject>Water splitting</dc:subject> <dc:subject>Metal-organic frameworks</dc:subject> <dc:subject>co-catalyst</dc:subject> <dc:subject>Molecular dynamics</dc:subject> <dc:subject>Hydrogen evolution</dc:subject> <dc:subject>MARVEL/DD4</dc:subject> <dc:title>Unraveling the synergy between metal-organic frameworks and co-catalysts in photocatalytic water splitting</dc:title> <dc:type>Dataset</dc:type> </oai_dc:dc>