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2D Materials Bridging Experiments and Computations for Electro/Photocatalysis

2D Materials Bridging Experiments and Computations for Electro/Photocatalysis 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. http://www.deepdyve.com/assets/images/DeepDyve-Logo-lg.png Advanced Energy Materials Wiley

2D Materials Bridging Experiments and Computations for Electro/Photocatalysis

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References (215)

Publisher
Wiley
Copyright
© 2022 Wiley‐VCH GmbH
ISSN
1614-6832
eISSN
1614-6840
DOI
10.1002/aenm.202003841
Publisher site
See Article on Publisher Site

Abstract

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.

Journal

Advanced Energy MaterialsWiley

Published: Jan 1, 2022

Keywords: 2D materials; computations; electrocatalysts; machine learning; photocatalysts

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