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Computational Modeling of Cobalt-Based Water Oxidation: Current Status and Future Challenges


Schilling, Mauro; Luber, Sandra (2018). Computational Modeling of Cobalt-Based Water Oxidation: Current Status and Future Challenges. Frontiers in Chemistry:6:100.

Abstract

A lot of effort is nowadays put into the development of novel water oxidation catalysts. In this context, mechanistic studies are crucial in order to elucidate the reaction mechanisms governing this complex process, new design paradigms and strategies how to improve the stability and efficiency of those catalysts. This review is focused on recent theoretical mechanistic studies in the field of homogeneous cobalt-based water oxidation catalysts. In the first part, computational methodologies and protocols are summarized and evaluated on the basis of their applicability toward real catalytic or smaller model systems, whereby special emphasis is laid on the choice of an appropriate model system. In the second part, an overview of mechanistic studies is presented, from which conceptual guidelines are drawn on how to approach novel studies of catalysts and how to further develop the field of computational modeling of water oxidation reactions.

Abstract

A lot of effort is nowadays put into the development of novel water oxidation catalysts. In this context, mechanistic studies are crucial in order to elucidate the reaction mechanisms governing this complex process, new design paradigms and strategies how to improve the stability and efficiency of those catalysts. This review is focused on recent theoretical mechanistic studies in the field of homogeneous cobalt-based water oxidation catalysts. In the first part, computational methodologies and protocols are summarized and evaluated on the basis of their applicability toward real catalytic or smaller model systems, whereby special emphasis is laid on the choice of an appropriate model system. In the second part, an overview of mechanistic studies is presented, from which conceptual guidelines are drawn on how to approach novel studies of catalysts and how to further develop the field of computational modeling of water oxidation reactions.

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Additional indexing

Item Type:Journal Article, refereed, original work
Communities & Collections:07 Faculty of Science > Department of Chemistry
Dewey Decimal Classification:540 Chemistry
Language:English
Date:18 April 2018
Deposited On:14 Feb 2019 14:47
Last Modified:25 Sep 2019 00:07
Publisher:Frontiers Research Foundation
ISSN:2296-2646
OA Status:Gold
Free access at:Publisher DOI. An embargo period may apply.
Publisher DOI:https://doi.org/10.3389/fchem.2018.00100
Project Information:
  • : FunderSwiss National Science Foundation
  • : Grant IDPP00P2_170667
  • : Project Title
  • : FunderUniversity Research Priority Program
  • : Grant ID
  • : Project TitleSolar Light to Chemical Energy Conversion (LightChEC)

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