天然光合放氧反应的理论研究进展

光合放氧复合物是位于光系统II中氧化水的催化中心。对其结构、性质以及催化机理的研究不仅能够深入了解植物光合作用机制,也是人工合成稳定、高效、廉价的水氧化催化剂的基础。由于光合放氧复合物结构的复杂性,现代计算量子化学方法在对其研究中起着极为重要的作用。本文综述了天然水氧化催化剂的理论研究进展,总结了理论研究工作的重点,并展望了未来的发展方向。

Progress in the Theoretical Study of Natural Photosynthetic Oxygen Evolution

Photosynthetic oxygen-evolving complex (OEC) is the catalytic center for water oxidation embedded in Photosystem II. The study of OEC can not only improve the understanding of the photosynethesis process, but also provide a basis for developing stable, efficient and low-cost artificial catalysts for water oxidation. Because of the complexity of OEC, modern computational quantum chemistry plays an important role in studying its structure, properties and catalytic mechanism. This paper reviewed recent theoretical study progress in natural water oxidation catalyst, summarized the major tasks in the theoretical studies, and pointed out the directions for further theoretical research.