2D Materials Bridging Experiments and Computations for Electro/Photocatalysis
2D Materials Bridging Experiments and Computations for Electro/Photocatalysis
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电/光催化的二维材料桥接实验和计算
DOI：
10.1002/aenm.202003841
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发表时间：
2021-02
影响因子：
27.8
通讯作者：
Zhen Zhou
中科院分区：
文献类型：
--
作者：
Xu Zhang;An Chen;Letian Chen;Zhen Zhou
能源转换催化剂的开发是可持续发展的核心。实验和计算相结合的方法可以揭示催化剂的结构和电子性质与催化性能之间的内在规律。由于二维材料相对于三维材料的固有优势，包括高的比表面积和丰富的表面缺陷，可以提供足够的活性位点，二维材料是有前途的候选人，并在催化方面引起了广泛的兴趣。重要的是，二维材料是最广泛的计算研究模型，与计算预测与实验确认方便。近年来，更多的二维催化剂被制备出来，同时更精确的计算方法被用来揭示催化性能，并在原子水平上探索其机理。本文综述了近年来二维电/光催化剂的研究进展。重点是通过实验和计算相结合的方法研究二维催化剂的独特性能。更接近实验环境的计算方法，特别注意弥合实验和计算之间的差距差距。此外，还讨论了二维催化剂在计算和实验方面的挑战。
The exploration of catalysts for energy conversion lies at the center of sustainable development. The combination of experimental and computational approaches can provide insights into the inner laws between the catalytic performance and the structural and electronic properties of catalysts. Owing to the inherent advantages of 2D materials over their 3D counterparts, including high specific surface area and abundant surface defects that could provide sufficient active sites, 2D materials are promising candidates and have attracted wide interest in catalysis. Importantly, 2D materials are the most widely computationally investigated models with which to relate computational prediction with experimental confirmation conveniently. Recently, more 2D catalysts have been prepared in experiments while more accurate computational methods have been used to disclose catalytic performance, and explore the mechanism at an atomic level. In this review, recent advances are summarized related to the development and design of 2D electro/photocatalysts. The main emphasis is put on the unique properties of 2D catalysts investigated by the combination of experiments and computations. Computational methods closer to experimental environments are introduced with particular attention to bridge the gap between experiments and computations. In addition, the challenges of computations and experiments are also discussed for 2D catalysts.
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