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Modifying Ru-bda Ba...
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Biaobiao, Zhang
(författare)
Modifying Ru-bda Backbone with Steric Hindrance and Hydrophilicity: Influence of Secondary Coordination Environments on Water-Oxidation Mechanism.
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Nummerbeteckningar
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LIBRIS-ID:oai:DiVA.org:kth-250268
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https://urn.kb.se/resolve?urn=urn:nbn:se:kth:diva-250268URI
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Språk:engelska
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Sammanfattning på:engelska
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Ämneskategori:vet swepub-contenttype
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Ämneskategori:art swepub-publicationtype
Anmärkningar
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QCR 20190618
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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.
Biuppslag (personer, institutioner, konferenser, titlar ...)
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Shaoqi, Zhan
(författare)
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Tianqi, Liu
(författare)
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Linqin, Wang
(författare)
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A. Ken, Inge
(författare)
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Lele, Duan
(författare)
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Brian J.J., Timmer
(författare)
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Oleksandr, Kravchenko
(författare)
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Fei, Li
(författare)
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Mårten S. G., Ahlquist
(författare)
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Licheng, Sun
(författare)
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Biaobiao, Zhang
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Shaoqi, Zhan
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Tianqi, Liu
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Linqin, Wang
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A. Ken, Inge
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Lele, Duan
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visa fler...
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Brian J.J., Timm ...
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Oleksandr, Kravc ...
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Fei, Li
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Mårten S. G., Ah ...
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Licheng, Sun
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Kungliga Tekniska Högskolan