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  • Perspective
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The landscape of computational approaches for artificial photosynthesis

Nature Computational Science volume 3, pages 504–513 (2023)Cite this article

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Abstract

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.

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Fig. 1: Schematic representation of natural photosynthesis and artificial photosynthesis.
Fig. 2: Water splitting driven by photoexcitation.
Fig. 3: Computational modeling of reduction potentials and catalytic mechanism in artificial photosynthesis.
Fig. 4: Sizes and timescales of computational modeling methods and chemical events in artificial photosynthesis.

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Acknowledgements

The authors acknowledge support from the Photosynthetic Systems Program, Office of Basic Energy Sciences, United States Department of Energy, under contract no. DESC0001423 (V.S.B.). We thank the National Energy Research Scientific Computing Center and the Yale Center for Research Computing for computing time. We also acknowledge support from the National Science Foundation under grant 2124511 (Centers for Chemical Innovation Phase I: National Science Foundation Center for Quantum Dynamics on Modular Quantum Devices) for the development of quantum computing algorithms applied to photosynthetic systems.

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  1. Department of Chemistry, Yale University, New Haven, CT, USA

    Ke R. Yang, Gregory W. Kyro & Victor S. Batista

  2. Energy Sciences Institute, Yale University, West Haven, CT, USA

    Ke R. Yang & Victor S. Batista

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K.R.Y., G.W.K. and V.S.B. reviewed the relevant material, brainstormed solutions and wrote the paper.

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Correspondence to Victor S. Batista.

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Yang, K.R., Kyro, G.W. & Batista, V.S. The landscape of computational approaches for artificial photosynthesis. Nat Comput Sci 3, 504–513 (2023). https://doi.org/10.1038/s43588-023-00450-1

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