Simulations to Cover the Waterfront for Iron Oxide Catalysis.
Monte Carlo simulations
catalysis
hematite
oxygen evolution reaction
water splitting
Journal
Chemphyschem : a European journal of chemical physics and physical chemistry
ISSN: 1439-7641
Titre abrégé: Chemphyschem
Pays: Germany
ID NLM: 100954211
Informations de publication
Date de publication:
18 03 2022
18 03 2022
Historique:
received:
12
01
2022
pubmed:
20
1
2022
medline:
5
4
2022
entrez:
19
1
2022
Statut:
ppublish
Résumé
Hematite has been widely studied for catalytic water splitting, but the role of the interactions between catalytic sites is unknown. In this paper, we calculate the oxygen evolution reaction free energies and the surface adsorption distribution using a combination of density functional theory and Monte Carlo simulations to "cover the waterfront," or cover a wide range of properties with a simulation of the hematite surface under working conditions. First, we show that modeling noninteracting catalytic sites provides a poor explanation of hematite's slow reaction kinetics. The interactions between the catalytic site may hinder catalysis through the strong interactions of *OH
Identifiants
pubmed: 35044706
doi: 10.1002/cphc.202200025
pmc: PMC9303966
doi:
Substances chimiques
Ferric Compounds
0
ferric oxide
1K09F3G675
Types de publication
Journal Article
Research Support, Non-U.S. Gov't
Langues
eng
Sous-ensembles de citation
IM
Pagination
e202200025Subventions
Organisme : Nancy and Stephen Grand Technion Energy Program
Organisme : ISRAEL SCIENCE FOUNDATION
ID : 880/20
Organisme : Ministry of Science and Technology (MOST), Israel
Organisme : KLA-Tencor
Organisme : COST Action 18234
Organisme : COST (European Cooperation in Science and Technology)
Organisme : Jacobs scholarship
Organisme : Technion graduate school
Informations de copyright
© 2022 The Authors. ChemPhysChem published by Wiley-VCH GmbH.
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