Citation: Baolei Li, Da Wang, Miao Yu, Chaozheng He, Xue Li, Jing Zhai, Mdmahadi Hasan, Chenxu Zhao, Min Wang, Dingcai Shen. Accelerating multi-objective catalytic material design: A model-based method[J]. Chinese Chemical Letters, ;2025, 36(12): 110454. doi: 10.1016/j.cclet.2024.110454 shu

Accelerating multi-objective catalytic material design: A model-based method

Baolei Li ^a ,
Da Wang ^a ,
Miao Yu ^b ,
Chaozheng He ^{b, *,} ,
Xue Li ^c ,
Jing Zhai ^d ,
Mdmahadi Hasan ^a ,
Chenxu Zhao ^b ,
Min Wang ^a ,
Dingcai Shen ^a

a.
School of Mathematics and Computer Science, Gannan Normal University, Ganzhou 341000, China
b.
Institute of Environmental and Energy Catalysis, School of Materials Science and Chemical Engineering, Xi'an Technological University, Xi'an 710048, China
c.
Henan Institute of Advanced Technology, Zhengzhou University, Zhengzhou 450001, China
d.
School of Foreign Languages, Gannan Normal University, Ganzhou 341000, China

hecz2019@xatu.edu.cn

Received Date: 2 July 2024
Revised Date: 1 August 2024
Accepted Date: 12 September 2024
Available Online: 12 September 2024

Figures(4)

Cobalt phosphide has been successfully used as a catalyst in the production of ammonia from nitric acid. Substituting appropriate atoms is expected to further improve its catalytic performance. Owing to the diversity of substituting elements, substitution sites, adsorption sites, and adsorption configurations, extensive time-consuming simulation calculations are required for the high-throughput screening method. Additionally, multi-objective attributes should be considered simultaneously in catalytic design. To tackle this challenge, this paper suggests a multi-objective cobalt phosphide catalytic material design method based on surrogate models. And the effectiveness of the proposed method was validated through comparative experiments. The proposed method led to the discovery of fifteen promising cobalt phosphide catalyst configurations. This study provides a new avenue for expediting the design of catalyst, with the potential for application in other systems.
- Surrogate model,
- Multi-objective,
- Catalytic design,
- Cobalt phosphide,
- Simulation calculations
1. [1]
  J. Ni, Q. Cheng, S. Liu, et al., Adv. Funct. Mater. 33 (2023) 2212483. doi: 10.1002/adfm.202212483
2. [2]
  J. Lim, C.A. Fernández, S.W. Lee, et al., ACS Energy Lett. 6 (2021) 3676-3685. doi: 10.1021/acsenergylett.1c01614
3. [3]
  J.H. Kim, T.Y. Dai, M. Yang, et al., Nat. Commun. 14 (2023) 2319. doi: 10.1038/s41467-023-38050-2
4. [4]
  S. Zhao, J. Liu, Z. Zhang, et al., Chem 9 (2023) 3555-3572. doi: 10.1016/j.chempr.2023.08.001
5. [5]
  P.H. Van Langevelde, I. Katsounaros, M.T.M. Koper, Joule 5 (2021) 290-294. doi: 10.1016/j.joule.2020.12.025
6. [6]
  W. Jung, Y.J. Hwang., Mater. Chem. Front. 5 (2021) 6803-6823. doi: 10.1039/d1qm00456e
7. [7]
  Z.Y. Wu, M. Karamad, X. Yong, et al., Nat. Commun. 12 (2021) 2870. doi: 10.1038/s41467-021-23115-x
8. [8]
  P. Li, Z. Jin, Z. Fang, et al., Energy Environ. Sci. 14 (2021) 3522-3531. doi: 10.1039/d1ee00545f
9. [9]
  Y. Pan, Y. Lin, Y. Chen, et al., J. Mater. Chem. A 4 (2016) 4745-4754. doi: 10.1039/C6TA00575F
10. [10]
  Y. Hu, Z. Li, B. Li, et al., Small 18 (2022) 2203589. doi: 10.1002/smll.202203589
11. [11]
  M. Wu, R. Zhang, C. Li, et al., Mater. Chem. Front. 7 (2023) 4918-4927. doi: 10.1039/d3qm00561e
12. [12]
  Q. Wang, R. He, F. Yang, et al., Chem. Eng. J. 456 (2023) 141056. doi: 10.1016/j.cej.2022.141056
13. [13]
  H. Zhang, D.J. Hagen, X. Li, et al., Angew. Chem. Int. Ed. 59 (2020) 17172-17176. doi: 10.1002/anie.202002280
14. [14]
  C. Chu, Q. Xiao, C. He, et al., Chin. Chem. Lett. 35 (2024) 109186. doi: 10.1016/j.cclet.2023.109186
15. [15]
  Y. Xu, C. He, C. Zhao, et al., Chin. Chem. Lett. 36 (2025) 109797. doi: 10.1016/j.cclet.2024.109797
16. [16]
  C. Chen, J. Zheng, et al., Chin. Chem. Lett. 36 (2025) 109739. doi: 10.1016/j.cclet.2024.109739
17. [17]
  L.M. Ghiringhelli, J. Vybiral, S.V. Levchenko, et al., Phys. Rev. Lett. 114 (2015) 105503. doi: 10.1103/PhysRevLett.114.105503
18. [18]
  Y. Chong, Y. Huo, S. Jiang, et al., Proc. Natl. Acad. Sci. 120 (2023) e2220789120. doi: 10.1073/pnas.2220789120
19. [19]
  A.R. Singh, B.A. Rohr, J.A. Gauthier, et al., Catal. Lett. 149 (2019) 2347-2354. doi: 10.1007/s10562-019-02705-x
20. [20]
  A. Stuke, M. Todorović, M. Rupp, et al., J. Chem. Phys. 150 (2019) 204121. doi: 10.1063/1.5086105
21. [21]
  T. Toyao, Z. Maeno, S. Takakusagi, et al., ACS Catal. 10 (2019) 2260-2297.
22. [22]
  R. Ouyang, E. Ahmetcik, C. Carbogno, et al., J. Phys. Mater. 2 (2019) 024002. doi: 10.1088/2515-7639/ab077b
23. [23]
  A.J. Chowdhury, W. Yang, E. Walker, et al., J. Phys. Chem. C 122 (2018) 28142-28150. doi: 10.1021/acs.jpcc.8b09284
24. [24]
  M.E. Günay, R. Yıldırım, Catal. Rev. 63 (2021) 120-164. doi: 10.1080/01614940.2020.1770402
25. [25]
  Z. Lu, S. Yadav, C.V. Singh, Catal. Sci. Technol. 10 (2020) 86-98. doi: 10.1039/c9cy02070e
26. [26]
  W.H. Hanif, F.E. Gunawan, TEM J. 11 (2022) 104-110.
27. [27]
  K. Suzuki, T. Toyao, Z. Maeno, et al., ChemCatChem 11 (2019) 4537-4547. doi: 10.1002/cctc.201900971
28. [28]
  L.C. Yang, X. Li, S.Q. Zhang, et al., Org. Chem. Front. 8 (2021) 6187-6195. doi: 10.1039/d1qo01325d
29. [29]
  F.M. Cavalcanti, M. Schmal, R. Giudici, et al., J. Environ. Manag. 237 (2019) 585-594. doi: 10.1016/j.jenvman.2019.02.092
30. [30]
  O.A. Haiqi, A.H. Nour, B.V. Ayodele, et al., J. Phys. Conf. Ser. 1529 (2020) 052058. doi: 10.1088/1742-6596/1529/5/052058
31. [31]
  P. Uusitalo, Development of predictive models for catalyst development, Master's thesis, University of Oulu, 2021.
32. [32]
  M.R. Karim, M. Ferrandon, S. Medina, et al., ACS Appl. Energy Mater. 3 (2020) 9083-9088. doi: 10.1021/acsaem.0c01466
33. [33]
  J. Yan, H. Xu, L. Chang, et al., Nanoscale 14 (2022) 15422-15431. doi: 10.1039/d2nr02545k
34. [34]
  J.X. Liu, D. Richards, N. Singh, et al., ACS Catal. 9 (2019) 7052-7064. doi: 10.1021/acscatal.9b02179
35. [35]
  A. Vabalas, E. Gowen, E. Poliakoff, et al., PLoS One 14 (2019) e0224365. doi: 10.1371/journal.pone.0224365
36. [36]
  H. Sun, Y. Li, L. Gao, et al., J. Energy Chem. 81 (2023) 349. doi: 10.1016/j.jechem.2023.02.045
37. [37]
  P. Sedgwick, BMJ 345 (2012) e4483. doi: 10.1136/bmj.e4483
38. [38]
  U. Grömping, Wiley Interdiscip. Rev. Comput. Stat. 7 (2015) 137-152. doi: 10.1002/wics.1346
39. [39]
  T. Chai, R.R. Draxler., Geosci. Model Dev. Discuss. 7 (2014) 1525-1534. doi: 10.5194/gmdd-7-1525-2014
40. [40]
  P. Orzechowski, W.L. Cava, J.H. Moore., Proceedings of the Genetic and Evolutionary Computation Conference (2018) 1183-1190.
41. [41]
  X. Wan, Z. Zhang, H. Niu, et al., J. Phys. Chem. Lett. 12 (2021) 6111-6118. doi: 10.1021/acs.jpclett.1c01526
1. [1]
  Guo-Hong Gao , Run-Ze Zhao , Ya-Jun Wang , Xiao Ma , Yan Li , Jian Zhang , Ji-Sen Li . Core–shell heterostructure engineering of CoP nanowires coupled NiFe LDH nanosheets for highly efficient water/seawater oxidation. Chinese Chemical Letters, 2024, 35(8): 109181-. doi: 10.1016/j.cclet.2023.109181
2. [2]
  Bingwei Wang , Yihong Ding , Xiao Tian . Benchmarking model chemistry composite calculations for vertical ionization potential of molecular systems. Chinese Chemical Letters, 2025, 36(2): 109721-. doi: 10.1016/j.cclet.2024.109721
3. [3]
  Abiduweili Sikandaier , Yukun Zhu , Dongjiang Yang . In-situ decorated cobalt phosphide cocatalyst on Hittorf's phosphorus triggering efficient photocatalytic hydrogen production. Chinese Journal of Structural Chemistry, 2024, 43(2): 100242-100242. doi: 10.1016/j.cjsc.2024.100242
4. [4]
  Lumin Zheng , Ying Bai , Chuan Wu . Multi-electron reaction and fast Al ion diffusion of δ-MnO₂ cathode materials in rechargeable aluminum batteries via first-principle calculations. Chinese Chemical Letters, 2024, 35(4): 108589-. doi: 10.1016/j.cclet.2023.108589
5. [5]
  Aoran LIU , Rui LI , Zongyao WANG , Penghui SHANG , Jiawei WAN , Dan WANG . Hollow multi-shelled structure materials for catalytic applications. Chinese Journal of Inorganic Chemistry, 2025, 41(10): 2039-2053. doi: 10.11862/CJIC.20250036
6. [6]
  Yusheng Lu , Chaofeng Huang , Zhigang Lei , Mingyuan Zhu . Catalytic effects of structural design in N-modified carbon materials for the hydrochlorination of acetylene. Chinese Chemical Letters, 2025, 36(8): 110583-. doi: 10.1016/j.cclet.2024.110583
7. [7]
  Weizhong LING , Xiangyun CHEN , Wenjing LIU , Yingkai HUANG , Yu LI . Syntheses, crystal structures, and catalytic properties of three zinc(Ⅱ), cobalt(Ⅱ) and nickel(Ⅱ) coordination polymers constructed from 5-(4-carboxyphenoxy)nicotinic acid. Chinese Journal of Inorganic Chemistry, 2024, 40(9): 1803-1810. doi: 10.11862/CJIC.20240068
8. [8]
  Xinnan XIE , Boyu ZHANG , Jianxun YANG , Yi ZHONG , Younis Osama , Jianxiao YANG , Xinchun YANG . Ultrafine platinum clusters achieved by metal-organic framework derived cobalt nanoparticle/porous carbon: Remarkable catalytic performance in dehydrogenation of ammonia borane. Chinese Journal of Inorganic Chemistry, 2025, 41(10): 2095-2102. doi: 10.11862/CJIC.20250025
9. [9]
  Ruikui YAN , Xiaoli CHEN , Miao CAI , Jing REN , Huali CUI , Hua YANG , Jijiang WANG . Design, synthesis, and fluorescence sensing performance of highly sensitive and multi-response lanthanide metal-organic frameworks. Chinese Journal of Inorganic Chemistry, 2024, 40(4): 834-848. doi: 10.11862/CJIC.20230301
10. [10]
  Shaohua Zhang , Liyao Liu , Yingqiao Ma , Chong-an Di . Advances in theoretical calculations of organic thermoelectric materials. Chinese Chemical Letters, 2024, 35(8): 109749-. doi: 10.1016/j.cclet.2024.109749
11. [11]
  Hua Liu , Jian Zhao , Qi Li , Xiang-Yu Zhang , Zhi-Wei Zheng , Kun Huang , Da-Bin Qin , Bin Zhao . Indium-captured zirconium-porphyrin frameworks displaying rare multi-selectivity for catalytic transfer hydrogenation of aldehydes and ketones. Chinese Chemical Letters, 2025, 36(6): 110593-. doi: 10.1016/j.cclet.2024.110593
12. [12]
  Huimin Gao , Zhuochen Yu , Xuze Zhang , Xiangkun Yu , Jiyuan Xing , Youliang Zhu , Hu-Jun Qian , Zhong-Yuan Lu . A mini review of the recent progress in coarse-grained simulation of polymer systems. Chinese Journal of Structural Chemistry, 2024, 43(5): 100266-100266. doi: 10.1016/j.cjsc.2024.100266
13. [13]
  Haozhi Lei , Qian Xia , Xiqiu Wang , Yang Sun , Weihong Tan . Simulation of immune signal transduction through DNA strand displacement. Chinese Chemical Letters, 2025, 36(12): 110941-. doi: 10.1016/j.cclet.2025.110941
14. [14]
  Chen Chen , Jinzhou Zheng , Chaoqin Chu , Qinkun Xiao , Chaozheng He , Xi Fu . An effective method for generating crystal structures based on the variational autoencoder and the diffusion model. Chinese Chemical Letters, 2025, 36(4): 109739-. doi: 10.1016/j.cclet.2024.109739
15. [15]
  Xiaoli Zhong , Liangsheng Chen , Hao Xu , Tianhang Jiang , Zhengyi Hua , Fancheng Tan , Xiaoya Mao , Ziquan Fan , Zhiwei Li , Jun Zeng , Shu-Hai Lin . Development of a comprehensive computational pipeline for cardiolipin atlas in an intermittent fasting model. Chinese Chemical Letters, 2025, 36(12): 111027-. doi: 10.1016/j.cclet.2025.111027
16. [16]
  Shiyu Hou , Maolin Sun , Liming Cao , Chaoming Liang , Jiaxin Yang , Xinggui Zhou , Jinxing Ye , Ruihua Cheng . Computational fluid dynamics simulation and experimental study on mixing performance of a three-dimensional circular cyclone-type microreactor. Chinese Chemical Letters, 2024, 35(4): 108761-. doi: 10.1016/j.cclet.2023.108761
17. [17]
  Sanmei Wang , Yong Zhou , Hengxin Fang , Chunyang Nie , Chang Q Sun , Biao Wang . Constant-potential simulation of electrocatalytic N₂ reduction over atomic metal-N-graphene catalysts. Chinese Chemical Letters, 2025, 36(3): 110476-. doi: 10.1016/j.cclet.2024.110476
18. [18]
  Jinqi Yang , Xiaoxiang Hu , Yuanyuan Zhang , Lingyu Zhao , Chunlin Yue , Yuan Cao , Yangyang Zhang , Zhenwen Zhao . Direct observation of natural products bound to protein based on UHPLC-ESI-MS combined with molecular dynamics simulation. Chinese Chemical Letters, 2025, 36(5): 110128-. doi: 10.1016/j.cclet.2024.110128
19. [19]
  Gaowa Xing , Yuxuan Li , Hongren Yao , Qiang Zhang , Zengnan Wu , Caihou Lin , Jin-Ming Lin . Tryptophan accumulation and inflammation of glioblastoma cells in a multicomponent microchip for gut-brain-axis simulation. Chinese Chemical Letters, 2025, 36(12): 111035-. doi: 10.1016/j.cclet.2025.111035
20. [20]
  Tao Wei , Jiahao Lu , Pan Zhang , Qi Zhang , Guang Yang , Ruizhi Yang , Daifen Chen , Qian Wang , Yongfu Tang . An intermittent lithium deposition model based on bimetallic MOFs derivatives for dendrite-free lithium anode with ultrahigh areal capacity. Chinese Chemical Letters, 2024, 35(8): 109122-. doi: 10.1016/j.cclet.2023.109122

Get Citation

PDF

XML

Metrics

PDF Downloads(1)
Abstract views(15)
HTML views(4)

通讯作者: 陈斌, bchen63@163.com

1.
沈阳化工大学材料科学与工程学院沈阳 110142