Academic Journal
Unraveling the synergy between metal-organic frameworks and co-catalysts in photocatalytic water splitting
| العنوان: | Unraveling the synergy between metal-organic frameworks and co-catalysts in photocatalytic water splitting |
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| المؤلفون: | Falletta, Stefano, Gono, Patrick, Guo, Zhendong, Kampouri, Stavroula, Stylianou, Kyriakos C., Pasquarello, Alfredo |
| المصدر: | http://infoscience.epfl.ch/record/281236. |
| سنة النشر: | 2020 |
| المجموعة: | Ecole Polytechnique Fédérale Lausanne (EPFL): Infoscience |
| الوصف: | We investigate the synergy occurring in photocatalytic water splitting between the metal-organic framework MIL-125-NH(2)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-NH(2)as far as the hydrogen evolution reaction is concerned. |
| نوع الوثيقة: | text |
| اللغة: | unknown |
| Relation: | http://infoscience.epfl.ch/record/281236; isi:000578872600023; https://infoscience.epfl.ch/record/281236/files/Falletta-JMCA-postprint.pdf |
| DOI: | 10.1039/d0ta06028c |
| الاتاحة: | http://infoscience.epfl.ch/record/281236 https://doi.org/10.1039/d0ta06028c https://infoscience.epfl.ch/record/281236/files/Falletta-JMCA-postprint.pdf |
| رقم الانضمام: | edsbas.E3E44A77 |
| قاعدة البيانات: | BASE |
| DOI: | 10.1039/d0ta06028c |
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