The landscape of computational approaches for artificial photosynthesis
The landscape of computational approaches for artificial photosynthesis
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DOI：
10.1038/s43588-023-00450-1
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发表时间：
2023-06-01
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影响因子：
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通讯作者：
Batista，Victor S.
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文献类型：
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作者：
Yang，Ke R.;Kyro，Gregory W.;Batista，Victor S.
人工光合作用是将太阳能转化为燃料的一种有吸引力的策略，主要是因为地球在一小时内接收到的太阳能足以满足人类一整年的能源需求。然而，开发人工光合作用的设备仍然很困难，需要计算方法来指导和协助实验的解释。在这个观点中，我们讨论了当前和未来的计算方法，以及设计和表征吸收太阳光、在界面之间转移电子、催化水分解和燃料形成反应的分子组件的挑战。
Artificial photosynthesis is an attractive strategy for converting solar energy into fuels, largely because the Earth receives enough solar energy in one hour to meet humanity’s energy needs for an entire year. However, developing devices for artificial photosynthesis remains difficult and requires computational approaches to guide and assist the interpretation of experiments. In this Perspective, we discuss current and future computational approaches, as well as the challenges of designing and characterizing molecular assemblies that absorb solar light, transfer electrons between interfaces, and catalyze water-splitting and fuel-forming reactions.