人工智能驱动电催化材料全流程开发:从理性设计到产业化新范式

doi:10.11896/cldb.25030145

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Abstract At the crucial juncture of global energy transition, electrocatalytic technology, a pivotal cornerstone for sustainable energy conversion and sto-rage, confronts an imperative demand for the development of high-performance catalysts. The conventional "trial-and-error" research and development paradigm, however, is severely hampered by the intricate parameter spaces of material systems, the formidable challenges of analyzing multi-physical field coupling mechanisms, and substantial transformation costs. As a result, it struggles to fulfill the requirements for large-scale applications. The profound integration of artificial intelligence (AI) with electrocatalysis effectively circumvents these bottlenecks, presenting innovative solutions across three key technical dimensions: rational catalyst design and high-throughput screening, prediction of stability and acti-vity, and reaction mechanism analysis in conjunction with experimental automation. This review comprehensively summarizes the latest advancements, particularly the integration of machine learning algorithms in electrochemistry. These examples vividly illustrate the distinct advantages of AI in expediting catalyst discovery, elucidating structure-property relationships, and optimizing reaction pathways. Furthermore, this review delves into how experimental automation platforms and interpretable AI techniques, facilitate a paradigm shift from empirical intuition to data-driven ratio-nality. AI-driven electrocatalytic innovation is accelerating the energy technology revolution at an unprecedented pace, offering crucial support for the global energy transition.

Key words： artificial intelligence electrocatalysis machine learning high-throughput screening catalysts designing

Published: 10 March 2026 Online: 2026-03-10

CLC number:

O61

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	HUANG He
	LIU Gui

Cite this article:

HUANG He,LIU Gui. Artificial Intelligence-driven Full-flow Development of Electrocatalytic Materials: a New Paradigm from Rational Design to Industrialization[J]. Materials Reports, 2026, 40(5): 25030145-10.

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https://www.mater-rep.com/EN/10.11896/cldb.25030145 OR https://www.mater-rep.com/EN/Y2026/V40/I5/25030145

1 Allsburg K, Tan E, Super J, et al. Nature Catalysis, 2022, 5, 342.
2 Seh Z W, Kibsgaard J, Dickens C F, et al. Science, 2017, 335, eaad 4998.
3 Zhu P, Wu Z Y, Elgazzar A, et al. Nature, 2023, 618(7967), 959.
4 You B, Sun Y. Accounts of Chemical Research, 2018, 51(7), 1571.
5 Jin J, Wicks J, Min Q, et al. Nature, 2023, 617, 724.
6 Kuhl K P, Cave E R, Abram D N, et al. Energy & Environmental Science, 2012, 5(5), 7050.
7 Shen H, Choi C, Masa J, et al. Chem, 2021, 7(7), 1708.
8 Suryanto B H R, Matuszek K, Choi J, et al. Science, 2021, 372(6547), 1187.
9 Chatenet M, Pollet B G, Dekel D R, et al. Chemical Society Reviews, 2022, 51(11), 4583.
10 Tao Q, Xu P, Li M, et al. npj Computational Materials, 2021, 7(1), 1.
11 Gao Y, Liang S, Liu B, et al. Nature Communications, 2023, 14(1), 2059.
12 Xue J W, Xu C H, Zhao W, et al. Nano Letters, 2024, 24(15), 4665.
13 Zhang Y, Yao Z, Yang Y, et al. Chemical Science, 2024, 15(33), 131602.
14 Zhang Y, Lin Y, Duan T, et al. Materials Today, 2021, 48, 115.
15 Yu Q, Ma N, Leung C, et al. Journal of Materials Informatics, 2025, 5, 1.
16 Sun J, Tu R, Xu Y, et al. Nature Communications, 2024, 15(1), 6036.
17 Mints V A, Pedersen J K, Bagger A, et al. ACS Catalysis, 2022, 12(18), 112631.
18 He X. Langmuir, 2024, 40(30), 155031.
19 Chen C, Sun M, Wang K, et al. SmartMat, 2022, 3(4), 533.
20 Song N, Jiang J, Hong S, et al. Chinese Journal of Catalysis, 2024, 59, 38.
21 Liu Y, Liu G, Chen X, et al. Nano-Micro Letters, 2024, 16(1), 202.
22 Wang L, Ji B, Zheng Y, et al. Angewandte Chemie International Edition, 2023, 62(18), e202301711.
23 Shi Z, Zhang X, Lin X, et al. Nature, 2023, 621(7978), 300.
24 Lei Y, Li Y, Lu C, et al. Nature, 2022, 608(7922), 317.
25 Hu R, Liu F, Qiu H, et al. Processes, 2022, 10(4), 668.
26 Wang T, Chen H, Yang Z, et al. Journal of the American Chemical Society, 2020, 142(10), 4550.
27 Han L, Zhu S, Rao Z, et al. Nature Reviews Materials, 2024, 9(12), 846.
28 Cao G, Liang J, Guo Z, et al. Nature, 2023, 619(7968), 73.
29 Yao Y, Dong Q, Brozena A, et al. Science, 2022, 376(6589), eabn3103.
30 Gao Y C, Yuan Y H, Huang S, et al. Angewandte Chemie International Edition, 2025, 64(4), e202416506.
31 Zhu Q, Huang Y, Zhou D, et al. Nature Synthesis, 2024, 3(3), 319.
32 Zhu Q, Zhang F, Huang Y, et al. National Science Review, 2022, 9(10), nwac190.
33 Tian Y, Bagchi S, Myhill L, et al. npj Computational Materials, 2024, 10(1), 1.
34 Sun X, Araujo R B, Santos E C dos, et al. Chemical Society Reviews, 2024, 53(14), 7392.
35 Sun Z, Yin H, Liu K, et al. SmartMat, 2022, 3(1), 68.
36 Hu Y, Chen J, Wei Z, et al. Journal of Materials Informatics, 2023, 3(3), N/A-N/A.
37 Zhang N, Yang B, Liu K, et al. Small Methods, 2021, 5(11), 2100987.
38 Zhong M, Tran K, Min Y, et al. Nature, 2020, 581(7807), 178.
39 Ren M, Guo X, Zhang S, et al. Advanced Functional Materials, 2023, 33(48), 2213543.
40 Wang D, Cao R, Hao S, et al. Green Energy & Environment, 2023, 8(3), 820.
41 Xin H, Mou T, Pillai H S, et al. Accounts of Materials Research, 2024, 5(1), 22.
42 Mok D H, Li H, Zhang G, et al. Nature Communications, 2023, 14(1), 7303.
43 Mazheika A, Wang Y G, Valero R, et al. Nature Communications, 2022, 13(1), 419.
44 Zhu X, Huang J, Eikerling M. Accounts of Chemical Research, 2024, 57(15), 2080.
45 Wang M, Zhu H. ACS Catalysis, 2021, 11(7), 3930.
46 Ding R, Chen J, Chen Y, et al. Chemical Society Reviews, 2024, 53(23), 113901.
47 Jyothirmai M V, Dantuluri R, Sinha P, et al. ACS Applied Materials & Interfaces, 2024, 16(10), 124375.
48 Pham T H, Kim E, Min K, et al. ACS Applied Materials & Interfaces, 2023, 15(23), 279957.
49 Saeloo B, Jitapunkul K, Iamprasertkun P, et al. ACS Applied Materials & Interfaces, 2023, 15(45), 524014.
50 Jensen V H, Moretti E R, Busk J, et al. Applied Materials Today, 2023, 35, 102005.
51 Li J, Wu N, Zhang J, et al. Nano-Micro Letters, 2023, 15(1), 227.
52 Moon J, Beker W, Siek M, et al. Nature Materials, 2024, 23(1), 108.
53 Comer B M, Bothra N, Lunger J R, et al. ACS Catalysis, 2024, 14(7), 5286.
54 Sun J, Chen A, Guan J, et al. Energy & Environmental Materials, 2024, 7(5), e12693.
55 Wang S, Qian C, Zhou S. ACS Applied Materials & Interfaces, 2023, 15(34), 406564.
56 Fu H, Li K, Zhang C, et al. ACS Nano, 2023, 17(14), 138510.
57 Yin P, Niu X, Li S B, et al. Nature Communications, 2024, 15(1), 415.
58 Liu J, Wang S, Tian Y, et al. Angewandte Chemie, 2025, 137(2), e202414314.
59 Chen Z, Qi H, Wang H, et al. Physical Chemistry Chemical Physics, 2023, 25(28), 189839.
60 Lin X, Du X, Wu S, et al. Nature Communications, 2024, 15(1), 8169.
61 Lim C Y J, Made R I, Khoo Z H J, et al. Materials Horizons, 2023, 10(11), 5022.
62 Shen L, Zhou J, Yang T, et al. Accounts of Materials Research, 2022, 3(6), 572.
63 Andersen M, Reuter K. Accounts of Chemical Research, 2021, 54(12), 2741.
64 Zhang Q, Yuan Y, Zhang J, et al. Advanced Materials, 2024, 36(36), 2404981.
65 Zheng S, Ding H, Yang X, et al. CCS Chemistry, 2025, 7, 2822.
66 Giordano L, Akkiraju K, Jacobs R, et al. Accounts of Chemical Research, 2022, 55(3), 298.
67 Liu J, Luo W, Wang L, et al. Advanced Functional Materials, 2022, 32(17), 2110748.
68 Wang B, Zhang F. Angewandte Chemie International Edition, 2022, 61(4), e202111026.
69 Shen J, Liang Z, Gu T, et al. Energy & Environmental Science, 2024, 17(16), 6034.
70 Babay M A, Adar M, Chebak A, et al. Energies, 2023, 16(14), 5365.
71 Gao Q, Pillai H S, Huang Y, et al. Nature Communications, 2022, 13(1), 2338.
72 Li X, Jiao D, Zhao J, et al. Inorganic Chemistry Frontiers, 2024, 11(20), 7008.
73 Gao S, Zhen H, Wen B, et al. Nanoscale, 2022, 14(7), 2660.
74 Deng C, Su Y, Li F, et al. Journal of Materials Chemistry A, 2020, 8(46), 245631.
75 Xue P, Qiu R, Peng C, et al. Advanced Science, 2024, 11(48), 2410065.
76 Zhu S, Jiang K, Chen B, et al. Journal of Materials Chemistry A, 2023, 11(8), 3849.
77 Steinmann S N, Wang Q, Seh Z W. Materials Horizons, 2023, 10(2), 393.
78 Yao Z, Lum Y, Johnston A, et al. Nature Reviews Materials, 2023, 8(3), 202.
79 Jablonka K M, Schwaller P, Ortega-Guerrero A, et al. Nature Machine Intelligence, 2024, 6(2), 161.
80 Mai H, Le T C, Chen D, et al. Chemical Reviews, 2022, 122(16), 134785.
81 Dinic F, Singh K, Dong T, et al. Advanced Functional Materials, 2021, 31(51), 2104195.
82 Wang L, Zhou X, Luo Z, et al. Advanced Functional Materials, 2024, 34(49), 2408870.
83 Shkirskiy V, Kanoufi F. Current Opinion in Electrochemistry, 2024, 46, 101526.
84 Verga L G, Shin S J, Walsh A. Current Opinion in Electrochemistry, 2025, 50, 101638.
85 Dattila F, Seemakurthi R R, Zhou Y, et al. Chemical Reviews, 2022, 122(12), 110850.
86 Pu T, Ding J, Zhang F, et al. Angewandte Chemie International Edition, 2023, 62(40), e202305964.
87 Pence M A, Hazen G, Rodríguez-López J. Current Opinion in Electrochemistry, 2025, 51, 101679.
88 Dalian Institute of Chemical Physics (DICP), Chinese Academy of Sciences (CAS) innovates “Battery Digital Brain” technology to promote the innovation of energy storage technology-Power Battery and System Research Department . (2024)[2025]. https://battery.dicp.ac.cn/info/1026/1346.htm (in Chinese).
中国科学院大连化物所创新“电池数字大脑”技术, 推动储能技术革新-动力电池与系统研究部. (2024)[2025]. https://battery.dicp.ac.cn/info/1026/1346.htm.
89 Burger B, Maffettone P M, Gusev V V, et al. Nature, 2020, 583(7815), 237.