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| Fältnamn | Indikatorer | Metadata |
|---|---|---|
| 000 | 02377naa a2200325 4500 | |
| 001 | oai:DiVA.org:kth-250268 | |
| 003 | SwePub | |
| 008 | 190426| | |||||||||||000 ||eng| | |
| 024 | 7 | a https://urn.kb.se/resolve?urn=urn:nbn:se:kth:diva-2502682 URI |
| 040 | a (SwePub)kth | |
| 041 | a engb eng | |
| 042 | 9 SwePub | |
| 072 | 7 | a vet2 swepub-contenttype |
| 072 | 7 | a art2 swepub-publicationtype |
| 100 | 1 | a Biaobiao, Zhang4 aut |
| 245 | 1 0 | a Modifying Ru-bda Backbone with Steric Hindrance and Hydrophilicity: Influence of Secondary Coordination Environments on Water-Oxidation Mechanism. |
| 338 | a print2 rdacarrier | |
| 500 | a QCR 20190618 | |
| 520 | a Understanding the seven coordination and O−O coupling pathway of the distinguished Ru-bda catalysts is essential for the development of next generation efficient water-oxidation catalysts based on earth-abundant metals. This work reports the synthesis, characterization and catalytic properties of a monomeric ruthenium catalyst Ru-bnda (H2bnda = 2,2'-bi(nicotinic acid)-6,6'-dicarboxylic acid) featuring steric hindrance and enhanced hydrophilicity on the backbone. Combining experimental evidence with systematic density functional theory calculations on the Ru-bnda and related catalysts Ru-bda, Ru-pda and Ru-biqa, we emphasized that seven coordination clearly determines presence of RuV=O with high spin density on the ORuV=O atom, i.e. oxo with radical properties, which is one of the necessary conditions for reacting through the O−O coupling pathway. However, an additional factor to make the condition sufficient is the favorable intermolecular face-to-face interaction for the generation of the pre-reactive [RuV=O···O=RuV], which is significantly influenced by the secondary coordination environments. This work provides a new understanding of the structure-activity relationship of water-oxidation catalysts and their potential to adopt I2M pathway for O−O bond formation. | |
| 700 | 1 | a Shaoqi, Zhan4 aut |
| 700 | 1 | a Tianqi, Liu4 aut |
| 700 | 1 | a Linqin, Wang4 aut |
| 700 | 1 | a A. Ken, Inge4 aut |
| 700 | 1 | a Lele, Duan4 aut |
| 700 | 1 | a Brian J.J., Timmer4 aut |
| 700 | 1 | a Oleksandr, Kravchenko4 aut |
| 700 | 1 | a Fei, Li4 aut |
| 700 | 1 | a Mårten S. G., Ahlquist4 aut |
| 700 | 1 | a Licheng, Sun4 aut |
| 856 | 4 8 | u https://urn.kb.se/resolve?urn=urn:nbn:se:kth:diva-250268 |
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