IDEAS home Printed from https://ideas.repec.org/a/nat/natcom/v16y2025i1d10.1038_s41467-025-56863-1.html
   My bibliography  Save this article

Highly enhanced room-temperature single-atom catalysis of two-dimensional organic-inorganic multiferroics Cr(half-fluoropyrazine)2 for CO oxidation

Author

Listed:
  • Feixiang Zhang

    (Zhengzhou University)

  • Panshuo Wang

    (Zhengzhou University)

  • Yandi Zhu

    (Zhengzhou University)

  • Jinlei Shi

    (Zhengzhou University
    Zhengzhou Normal University)

  • Rui Pang

    (Zhengzhou University)

  • Xiaoyan Ren

    (Zhengzhou University)

  • Shunfang Li

    (Zhengzhou University
    Henan Academy of Sciences)

Abstract

In modern chemistry, the development of highly efficient room-temperature catalysts is of great significance and remains a long-standing challenge in various typical reactions. Here, we theoretically demonstrate that the two-dimensional (2D) multiferroic, Cr(half-fluoropyrazine)2 [Cr(h-fpyz)2], is a promising single-atom catalyst (SAC) operating at room temperature for CO oxidation. The rate-limiting barrier is merely 0.325 eV, leading to a reaction rate (i.e., 3.47 × 106 s−1) of six orders of magnitude higher than its monoferroic derivative [Cr(pyz)2], due to the synergetic effects of two aspects. First, the more flexible ligand rotations in Cr(h-fpyz)2 facilitate the activation of O2 molecule, simultaneously enhancing the charge transfer and spin-accommodation process. Second, on Cr(h-fpyz)2, O2 adsorption induces a distinctly lower local positive electric field, reducing the electrostatic repulsion of the polar CO molecule. These findings may also pave the way for establishing highly efficient SAC platforms based on 2D multiferroics where multidegree of freedom (e.g., spin, polarity) synergistically matter.

Suggested Citation

  • Feixiang Zhang & Panshuo Wang & Yandi Zhu & Jinlei Shi & Rui Pang & Xiaoyan Ren & Shunfang Li, 2025. "Highly enhanced room-temperature single-atom catalysis of two-dimensional organic-inorganic multiferroics Cr(half-fluoropyrazine)2 for CO oxidation," Nature Communications, Nature, vol. 16(1), pages 1-11, December.
  • Handle: RePEc:nat:natcom:v:16:y:2025:i:1:d:10.1038_s41467-025-56863-1
    DOI: 10.1038/s41467-025-56863-1
    as

    Download full text from publisher

    File URL: https://www.nature.com/articles/s41467-025-56863-1
    File Function: Abstract
    Download Restriction: no

    File URL: https://libkey.io/10.1038/s41467-025-56863-1?utm_source=ideas
    LibKey link: if access is restricted and if your library uses this service, LibKey will redirect you to where you can use your library subscription to access this item
    ---><---

    References listed on IDEAS

    as
    1. Yamei Sun & Ziqian Xue & Qinglin Liu & Yaling Jia & Yinle Li & Kang Liu & Yiyang Lin & Min Liu & Guangqin Li & Cheng-Yong Su, 2021. "Modulating electronic structure of metal-organic frameworks by introducing atomically dispersed Ru for efficient hydrogen evolution," Nature Communications, Nature, vol. 12(1), pages 1-8, December.
    2. Lin Ju & Xin Tan & Xin Mao & Yuantong Gu & Sean Smith & Aijun Du & Zhongfang Chen & Changfeng Chen & Liangzhi Kou, 2021. "Controllable CO2 electrocatalytic reduction via ferroelectric switching on single atom anchored In2Se3 monolayer," Nature Communications, Nature, vol. 12(1), pages 1-10, December.
    3. Yong Liu & Mingjian Zhang & Zhuan Wang & Jiandong He & Jie Zhang & Sheng Ye & Xiuli Wang & Dongfeng Li & Heng Yin & Qianhong Zhu & Huanwang Jing & Yuxiang Weng & Feng Pan & Ruotian Chen & Can Li & Fen, 2022. "Bipolar charge collecting structure enables overall water splitting on ferroelectric photocatalysts," Nature Communications, Nature, vol. 13(1), pages 1-8, December.
    4. Yujing Ren & Yan Tang & Leilei Zhang & Xiaoyan Liu & Lin Li & Shu Miao & Dang Sheng Su & Aiqin Wang & Jun Li & Tao Zhang, 2019. "Unraveling the coordination structure-performance relationship in Pt1/Fe2O3 single-atom catalyst," Nature Communications, Nature, vol. 10(1), pages 1-9, December.
    5. W. Eerenstein & N. D. Mathur & J. F. Scott, 2006. "Multiferroic and magnetoelectric materials," Nature, Nature, vol. 442(7104), pages 759-765, August.
    6. Wenyao Chen & Junbo Cao & Jia Yang & Yueqiang Cao & Hao Zhang & Zheng Jiang & Jing Zhang & Gang Qian & Xinggui Zhou & De Chen & Weikang Yuan & Xuezhi Duan, 2021. "Molecular-level insights into the electronic effects in platinum-catalyzed carbon monoxide oxidation," Nature Communications, Nature, vol. 12(1), pages 1-11, December.
    7. T. Kimura & T. Goto & H. Shintani & K. Ishizaka & T. Arima & Y. Tokura, 2003. "Magnetic control of ferroelectric polarization," Nature, Nature, vol. 426(6962), pages 55-58, November.
    8. Zailei Zhang & Yihan Zhu & Hiroyuki Asakura & Bin Zhang & Jiaguang Zhang & Maoxiang Zhou & Yu Han & Tsunehiro Tanaka & Aiqin Wang & Tao Zhang & Ning Yan, 2017. "Thermally stable single atom Pt/m-Al2O3 for selective hydrogenation and CO oxidation," Nature Communications, Nature, vol. 8(1), pages 1-10, December.
    9. Yang-Gang Wang & Donghai Mei & Vassiliki-Alexandra Glezakou & Jun Li & Roger Rousseau, 2015. "Dynamic formation of single-atom catalytic active sites on ceria-supported gold nanoparticles," Nature Communications, Nature, vol. 6(1), pages 1-8, May.
    10. Kun Zhao & Xiaowa Nie & Haozhi Wang & Shuo Chen & Xie Quan & Hongtao Yu & Wonyong Choi & Guanghui Zhang & Bupmo Kim & Jingguang G. Chen, 2020. "Selective electroreduction of CO2 to acetone by single copper atoms anchored on N-doped porous carbon," Nature Communications, Nature, vol. 11(1), pages 1-10, December.
    11. Masaya Okamura & Mio Kondo & Reiko Kuga & Yuki Kurashige & Takeshi Yanai & Shinya Hayami & Vijayendran K. K. Praneeth & Masaki Yoshida & Ko Yoneda & Satoshi Kawata & Shigeyuki Masaoka, 2016. "A pentanuclear iron catalyst designed for water oxidation," Nature, Nature, vol. 530(7591), pages 465-468, February.
    12. Chip Le & Yufan Liang & Ryan W. Evans & Ximing Li & David W. C. MacMillan, 2017. "Selective sp3 C–H alkylation via polarity-match-based cross-coupling," Nature, Nature, vol. 547(7661), pages 79-83, July.
    13. Yong Wang & Pengju Ren & Jingting Hu & Yunchuan Tu & Zhongmiao Gong & Yi Cui & Yanping Zheng & Mingshu Chen & Wujun Zhang & Chao Ma & Liang Yu & Fan Yang & Ye Wang & Xinhe Bao & Dehui Deng, 2021. "Electron penetration triggering interface activity of Pt-graphene for CO oxidation at room temperature," Nature Communications, Nature, vol. 12(1), pages 1-7, December.
    Full references (including those not matched with items on IDEAS)

    Most related items

    These are the items that most often cite the same works as this one and are cited by the same works as this one.
    1. Tengfei Zhang & Peng Zheng & Jiajian Gao & Xiaolong Liu & Yongjun Ji & Junbo Tian & Yang Zou & Zhiyi Sun & Qiao Hu & Guokang Chen & Wenxing Chen & Xi Liu & Ziyi Zhong & Guangwen Xu & Tingyu Zhu & Fabi, 2024. "Simultaneously activating molecular oxygen and surface lattice oxygen on Pt/TiO2 for low-temperature CO oxidation," Nature Communications, Nature, vol. 15(1), pages 1-12, December.
    2. Shuai Xu & Jiesu Wang & Pan Chen & Kuijuan Jin & Cheng Ma & Shiyao Wu & Erjia Guo & Chen Ge & Can Wang & Xiulai Xu & Hongbao Yao & Jingyi Wang & Donggang Xie & Xinyan Wang & Kai Chang & Xuedong Bai & , 2023. "Magnetoelectric coupling in multiferroics probed by optical second harmonic generation," Nature Communications, Nature, vol. 14(1), pages 1-8, December.
    3. Jiajing Pei & Huishan Shang & Junjie Mao & Zhe Chen & Rui Sui & Xuejiang Zhang & Danni Zhou & Yu Wang & Fang Zhang & Wei Zhu & Tao Wang & Wenxing Chen & Zhongbin Zhuang, 2024. "A replacement strategy for regulating local environment of single-atom Co-SxN4−x catalysts to facilitate CO2 electroreduction," Nature Communications, Nature, vol. 15(1), pages 1-11, December.
    4. Qifeng Hu & Yuqiang Huang & Yang Wang & Sujuan Ding & Minjie Zhang & Chenqiang Hua & Linjun Li & Xiangfan Xu & Jinbo Yang & Shengjun Yuan & Kenji Watanabe & Takashi Taniguchi & Yunhao Lu & Chuanhong J, 2024. "Ferrielectricity controlled widely-tunable magnetoelectric coupling in van der Waals multiferroics," Nature Communications, Nature, vol. 15(1), pages 1-9, December.
    5. Ruiling Zhang & Yaozhou Li & Xuan Zhou & Ao Yu & Qi Huang & Tingting Xu & Longtao Zhu & Ping Peng & Shuyan Song & Luis Echegoyen & Fang-Fang Li, 2023. "Single-atomic platinum on fullerene C60 surfaces for accelerated alkaline hydrogen evolution," Nature Communications, Nature, vol. 14(1), pages 1-12, December.
    6. Lei, Yuanting & Zhang, Lili & Zhou, Danni & Xiong, Chengli & Zhao, Yafei & Chen, Wenxing & Xiang, Xu & Shang, Huishan & Zhang, Bing, 2022. "Construction of interconnected NiO/CoFe alloy nanosheets for overall water splitting," Renewable Energy, Elsevier, vol. 194(C), pages 459-468.
    7. Hongqiang Jin & Peipei Li & Peixin Cui & Jinan Shi & Wu Zhou & Xiaohu Yu & Weiguo Song & Changyan Cao, 2022. "Unprecedentedly high activity and selectivity for hydrogenation of nitroarenes with single atomic Co1-N3P1 sites," Nature Communications, Nature, vol. 13(1), pages 1-9, December.
    8. Xinyi Yang & Wanqing Song & Kang Liao & Xiaoyang Wang & Xin Wang & Jinfeng Zhang & Haozhi Wang & Yanan Chen & Ning Yan & Xiaopeng Han & Jia Ding & Wenbin Hu, 2024. "Cohesive energy discrepancy drives the fabrication of multimetallic atomically dispersed materials for hydrogen evolution reaction," Nature Communications, Nature, vol. 15(1), pages 1-14, December.
    9. Piyush Agarwal & Lisen Huang & Sze Lim & Ranjan Singh, 2022. "Electric-field control of nonlinear THz spintronic emitters," Nature Communications, Nature, vol. 13(1), pages 1-8, December.
    10. Charles E. Creissen & Marc Fontecave, 2022. "Keeping sight of copper in single-atom catalysts for electrochemical carbon dioxide reduction," Nature Communications, Nature, vol. 13(1), pages 1-4, December.
    11. Ruofan Du & Yuzhu Wang & Mo Cheng & Peng Wang & Hui Li & Wang Feng & Luying Song & Jianping Shi & Jun He, 2022. "Two-dimensional multiferroic material of metallic p-doped SnSe," Nature Communications, Nature, vol. 13(1), pages 1-9, December.
    12. Zhongzhe Wei & Zijiang Zhao & Chenglong Qiu & Songtao Huang & Zihao Yao & Mingxuan Wang & Yi Chen & Yue Lin & Xing Zhong & Xiaonian Li & Jianguo Wang, 2023. "Tripodal Pd metallenes mediated by Nb2C MXenes for boosting alkynes semihydrogenation," Nature Communications, Nature, vol. 14(1), pages 1-11, December.
    13. Pingfan Gu & Cong Wang & Dan Su & Zehao Dong & Qiuyuan Wang & Zheng Han & Kenji Watanabe & Takashi Taniguchi & Wei Ji & Young Sun & Yu Ye, 2023. "Multi-state data storage in a two-dimensional stripy antiferromagnet implemented by magnetoelectric effect," Nature Communications, Nature, vol. 14(1), pages 1-8, December.
    14. S. A. Saleh, 2019. "Study of Microstructural, Electrical and Dielectric Properties of La 0.9 Pb 0.1 MnO 3 and La 0.8 Y 0.1 Pb 0.1 MnO 3 Ceramics," Scientific Review, Academic Research Publishing Group, vol. 5(2), pages 33-44, 02-2019.
    15. Camilo A. Mesa & Michael Sachs & Ernest Pastor & Nicolas Gauriot & Alice J. Merryweather & Miguel A. Gomez-Gonzalez & Konstantin Ignatyev & Sixto Giménez & Akshay Rao & James R. Durrant & Raj Pandya, 2024. "Correlating activities and defects in (photo)electrocatalysts using in-situ multi-modal microscopic imaging," Nature Communications, Nature, vol. 15(1), pages 1-12, December.
    16. Yan, Xianyao & Duan, Chenyu & Yu, Shuihua & Dai, Bing & Sun, Chaoying & Chu, Huaqiang, 2024. "Recent advances on CO2 reduction reactions using single-atom catalysts," Renewable and Sustainable Energy Reviews, Elsevier, vol. 190(PB).
    17. Wei Liu & Haisong Feng & Yusen Yang & Yiming Niu & Lei Wang & Pan Yin & Song Hong & Bingsen Zhang & Xin Zhang & Min Wei, 2022. "Highly-efficient RuNi single-atom alloy catalysts toward chemoselective hydrogenation of nitroarenes," Nature Communications, Nature, vol. 13(1), pages 1-12, December.
    18. Haifeng Qi & Yueyue Jiao & Jianglin Duan & Nicholas F. Dummer & Bin Zhang & Yujing Ren & Stuart H. Taylor & Yong Qin & Kathrin Junge & Haijun Jiao & Graham J. Hutchings & Matthias Beller, 2025. "Tandem reductive amination and deuteration over a phosphorus-modified iron center," Nature Communications, Nature, vol. 16(1), pages 1-12, December.
    19. Xiyi Li & Chao Wang & Jianlong Yang & Youxun Xu & Yi Yang & Jiaguo Yu & Juan J. Delgado & Natalia Martsinovich & Xiao Sun & Xu-Sheng Zheng & Weixin Huang & Junwang Tang, 2023. "PdCu nanoalloy decorated photocatalysts for efficient and selective oxidative coupling of methane in flow reactors," Nature Communications, Nature, vol. 14(1), pages 1-13, December.
    20. Yan Shen & Chunjin Ren & Lirong Zheng & Xiaoyong Xu & Ran Long & Wenqing Zhang & Yong Yang & Yongcai Zhang & Yingfang Yao & Haoqiang Chi & Jinlan Wang & Qing Shen & Yujie Xiong & Zhigang Zou & Yong Zh, 2023. "Room-temperature photosynthesis of propane from CO2 with Cu single atoms on vacancy-rich TiO2," Nature Communications, Nature, vol. 14(1), pages 1-9, December.

    More about this item

    Statistics

    Access and download statistics

    Corrections

    All material on this site has been provided by the respective publishers and authors. You can help correct errors and omissions. When requesting a correction, please mention this item's handle: RePEc:nat:natcom:v:16:y:2025:i:1:d:10.1038_s41467-025-56863-1. See general information about how to correct material in RePEc.

    If you have authored this item and are not yet registered with RePEc, we encourage you to do it here. This allows to link your profile to this item. It also allows you to accept potential citations to this item that we are uncertain about.

    If CitEc recognized a bibliographic reference but did not link an item in RePEc to it, you can help with this form .

    If you know of missing items citing this one, you can help us creating those links by adding the relevant references in the same way as above, for each refering item. If you are a registered author of this item, you may also want to check the "citations" tab in your RePEc Author Service profile, as there may be some citations waiting for confirmation.

    For technical questions regarding this item, or to correct its authors, title, abstract, bibliographic or download information, contact: Sonal Shukla or Springer Nature Abstracting and Indexing (email available below). General contact details of provider: http://www.nature.com .

    Please note that corrections may take a couple of weeks to filter through the various RePEc services.

    IDEAS is a RePEc service. RePEc uses bibliographic data supplied by the respective publishers.