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231225s2019 xx |||||o 00| ||eng c |
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|a 10.1002/jcc.26027
|2 doi
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|a pubmed24n0996.xml
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|a eng
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| 100 |
1 |
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|a Daoudi, Syrine
|e verfasserin
|4 aut
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| 245 |
1 |
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|a Electronic structure and optical properties of isolated and TiO2 -grafted free base porphyrins for water oxidation
|b A challenging test case for DFT and TD-DFT
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|c 2019
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|a Text
|b txt
|2 rdacontent
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|a ƒaComputermedien
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|2 rdamedia
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|a ƒa Online-Ressource
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|a Date Revised 04.03.2020
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|a published: Print-Electronic
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|a Citation Status PubMed-not-MEDLINE
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|a © 2019 Wiley Periodicals, Inc.
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|a Seven free base porphyrins employed in dye-sensitized photoelectrosynthetic cells are investigated with the aim of benchmarking the ability of different density functional theory (DFT) and time-dependent DFT approaches in reproducing their structure, vertical, and E0-0 excitation energies and the energy levels alignment (red-ox properties) at the interface with the TiO2 . We find that both vertical and E0-0 excitation energies are accurately reproduced by range-separated functionals, among which the ωB97X-D delivers the lowest absolute deviations from experiments. When the dye/TiO2 interface is modeled, the physical interfacial energetics is only obtained when the B3LYP functional is employed; on the other hand, M06-2X (54% of exchange) and the two long-range corrected approaches tested (CAM-B3LYP and ωB97X-D) excessively destabilize the semiconductor conduction band levels with respect to the dye's lowest unoccupied molecular orbitals (LUMOs), predicting no pathway for electron injection. © 2019 Wiley Periodicals, Inc
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|a Journal Article
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|a DFT
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|a TDDFT
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|a dye sensitized TiO2
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| 650 |
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4 |
|a free base porphrins
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| 650 |
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|a water splitting
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1 |
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|a Semmeq, Abderrahmane
|e verfasserin
|4 aut
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| 700 |
1 |
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|a Badawi, Michael
|e verfasserin
|4 aut
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| 700 |
1 |
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|a Assfeld, Xavier
|e verfasserin
|4 aut
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| 700 |
1 |
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|a Arfaoui, Youssef
|e verfasserin
|4 aut
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| 700 |
1 |
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|a Pastore, Mariachiara
|e verfasserin
|4 aut
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| 773 |
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|i Enthalten in
|t Journal of computational chemistry
|d 1984
|g 40(2019), 29 vom: 05. Nov., Seite 2530-2538
|w (DE-627)NLM098138448
|x 1096-987X
|7 nnns
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| 773 |
1 |
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|g volume:40
|g year:2019
|g number:29
|g day:05
|g month:11
|g pages:2530-2538
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|u http://dx.doi.org/10.1002/jcc.26027
|3 Volltext
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