Schilling Mauro, Luber Sandra
Department of Chemistry, University of Zürich, Zurich, Switzerland.
Front Chem. 2018 Apr 18;6:100. doi: 10.3389/fchem.2018.00100. eCollection 2018.
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.
如今，人们在新型水氧化催化剂的开发方面投入了大量精力。在此背景下，机理研究对于阐明控制这一复杂过程的反应机制、新的设计范式以及提高这些催化剂稳定性和效率的策略至关重要。本综述聚焦于均相钴基水氧化催化剂领域近期的理论机理研究。第一部分，基于其对实际催化或较小模型体系的适用性，对计算方法和协议进行了总结和评估，特别强调了合适模型体系的选择。第二部分，给出了机理研究的概述，从中得出了关于如何开展新型催化剂研究以及如何进一步发展水氧化反应计算建模领域的概念性指导方针。
