首页|Deep Learning Accelerates the Discovery of Two-Dimensional Catalysts for Hydrogen Evolution Reaction

Deep Learning Accelerates the Discovery of Two-Dimensional Catalysts for Hydrogen Evolution Reaction

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Two-dimensional materials with active sites are expected to replace platinum as large-scale hydrogen production catalysts.However,the rapid discovery of excellent two-dimensional hydrogen evolution reaction catalysts is seriously hindered due to the long experiment cycle and the huge cost of high-throughput calculations of adsorption energies.Considering that the traditional regression models cannot consider all the potential sites on the surface of catalysts,we use a deep learning method with crystal graph convolutional neural networks to accelerate the discovery of high-performance two-dimensional hydrogen evolution reaction catalysts from two-dimensional materials database,with the prediction accuracy as high as 95.2％.The proposed method considers all active sites,screens out 38 high performance catalysts from 6,531 two-dimensional materials,predicts their adsorption energies at different active sites,and determines the potential strongest adsorption sites.The prediction accuracy of the two-dimensional hydrogen evolution reaction catalysts screening strategy proposed in this work is at the density-functional-theory level,but the prediction speed is 10.19 years ahead of the high-throughput screening,demonstrating the capability of crystal graph convolutional neural networks-deep learning method for efficiently discovering high-performance new structures over a wide catalytic materials space.

crystal graph convolutional neural networkdeep learning hydrogen evolution reactiontwo-dimensional(2D)material

Sicheng Wu、Zhilong Wang、Haikuo Zhang、Junfei Cai、Jinjin Li

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National Key Laboratory of Science and Technology on Micro/Nano Fabrication,Shanghai Jiao Tong University,Shanghai 200240,China

Department of Micro/Nano Electronics,School of Electronic Information and Electrical Engineering,Shanghai Jiao Tong University,Shanghai 200240,China

National Key Laboratory of Science and Technology on Micro/Nano Fabrication of China,the National Natural Science FoundationSJTU Global Strategic Partnership FundNational Key R&D Program of China

219011572020 SJTU-HUJI2021YFC2100100

2023

10.1002/eem2.12259

能源与环境材料(英文)

能源与环境材料(英文)

CSCD
ISSN：
年,卷(期)：2023.6(1)
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