Polymer Photocatalysts for Water Splitting: Insights from Computational Modeling
Polymer Photocatalysts for Water Splitting: Insights from Computational Modeling
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DOI：
10.1002/macp.201500432
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发表时间：
2016-02-01
影响因子：
2.5
通讯作者：
Zwijnenburg, Martijn A.
中科院分区：
文献类型：
--
作者：
Guiglion, Pierre;Butchosa, Cristina;Zwijnenburg, Martijn A.
基于计算化学计算的见解，讨论了聚合物作为水分解光催化剂从水和阳光生产可再生氢的能力。具体来说，强调了激子解离在这些材料中的重要作用，以及实验观察到的聚合物光催化活性随着链长度增加或化学成分变化而变化的可能的微观根源。最后，还讨论了聚合物光催化剂难以氧化水的原因，以及在开发用于水分解光催化的新型聚合物时应瞄准哪些聚合物特性。
Based on insights from computational chemistry calculations, the ability of polymers to act as water splitting photocatalysts for the production of renewable hydrogen from water and sunlight is discussed. Specifically, the important role of exciton dissociation in these materials is highlighted, as well as the possible microscopic origins of the experimentally observed changes in the photocatalytic activity of a polymer with increasing chain length or changing chemical composition. The reason why water oxidation, with polymeric photocatalysts, is difficult, and which polymer properties to target when developing new polymers for water splitting photocatalysis are, finally, also discussed.