Optimal methodology for explicit solvation prediction of band edges of transition metal oxide photocatalysts
Autor: | Alexie M. Kolpak, Kyoung Won Park |
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Jazyk: | angličtina |
Rok vydání: | 2019 |
Předmět: |
Materials science
Solvation Oxide General Chemistry Electronic structure Thermal conduction Biochemistry Molecular physics lcsh:Chemistry Electron transfer chemistry.chemical_compound Transition metal chemistry lcsh:QD1-999 Materials Chemistry Environmental Chemistry Density functional theory Photocatalytic water splitting |
Zdroj: | Communications Chemistry, Vol 2, Iss 1, Pp 1-10 (2019) |
ISSN: | 2399-3669 |
Popis: | The conduction and valence band edges (EC and EV) of a material relative to the water redox potential levels are critical factors governing photocatalytic water splitting activity. Here we discuss the large discrepancy in the experimentally measured EC and EV of various transition metal oxides (TMOs) in vacuum and in an aqueous solution. We speculate that the discrepancy stems from the different degree of electron transfer across the surface due to the different environment at the surface of the TMOs in vacuum and water. Accurately modeling the electronic structure at TMO/water interfaces is a significant challenge, however. Using first-principles density functional theory calculations on rutile titanium dioxide and cobalt monoxide model systems, here we identify the optimal approaches to accurately predict the band edge positions in vacuum and water. We then validate the optimized schemes on other TMOs, demonstrating good agreement with experimental measurements in both vacuum and water. The energy of conduction and valence band edges are key to performance of a photocatalysts but there are discrepancies in their experimentally measured values. Here the authors predict the band edge position of variety of transition metal oxides using first-principle density functional theory. |
Databáze: | OpenAIRE |
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