Title:
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Computationally Probing the Performance of Hybrid, Heterogeneous, and Homogeneous Iridium-Based Catalysts for Water Oxidation
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Author:
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García-Melchor, Max; Vilella, Laia; López, Núria; Vojvodic, Aleksandra
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Abstract:
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An attractive strategy to improve the performance of water ox- idation catalysts would be to anchor a homogeneous molecu- lar catalyst onto a heterogeneous solid surface to create a hybrid catalyst. The idea of this combined system is to take advantage of the individual properties of each of the two cata- lyst components. We use DFT calculations to determine the stability and activity of a model hybrid water oxidation catalyst
that consists of a dimeric Ir complex attached on the IrO2(110) surface through two oxygen atoms. We find that homogene- ous catalysts can be anchored to oxide surfaces without a sig- nificant loss of activity. Hence, the design of hybrid systems that benefit from both the high tunability of the activity of ho- mogeneous catalysts and the stability of heterogeneous sys- tems seems feasible. |
Publication date:
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2016-05-20 |
Subject(s):
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54 |
Rights:
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L'accés als continguts d'aquest document queda condicionat a l'acceptació de les condicions d'ús establertes per la següent llicència Creative Commons:http://creativecommons.org/licenses/by-nc-nd/4.0/ |
Pages:
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1792 p. |
Document type:
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Article Article - Accepted version |
DOI:
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10.1002/cctc.201600007
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