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An ångström-scale Janus aperture as a gas flow rectifier

Nature Materials (2026)Cite this article

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Abstract

Directional mass transport in confined space is crucial to life and the water–energy–environment nexus. Despite progress in understanding biological and designing artificial ionic diodes at the atomic scale, rectifying charge-neutral molecular flow remains a challenge. Here we explore gas transport through an ångström-sized Janus aperture in graphene, which is created by feedback-controlled ozone etching and features oxygen-containing functional groups asymmetrically distributed around the edge. Ten representative gases with molecules of varying compositions, shapes and sizes were measured. The permeation coefficients indicate energy barrier-controlled transport. Rectified flow was consistently observed for seven different species including krypton, xenon, hydrogen, oxygen, nitrogen, carbon dioxide and nitrous oxide, with rectification ratios of up to two orders of magnitude for oxygen. We also performed high-throughput density functional theory calculations, obtaining energy barriers that vary distinctly as the flow direction is flipped, in agreement with experimental measurements and ab initio molecular dynamics simulations. We reveal the impact of the molecular polarizability on the rectified gas flow, while the important role of dipole and higher-order moments remains to be elucidated.

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Fig. 1: Conceptualization of rectified gas flow through an ångström-scale Janus aperture.
Fig. 2: Fabrication and characterization of ångström-scale Janus apertures.
Fig. 3: Experimental observations of the rectified transport of O2.
Fig. 4: Aperture-size- and gas-species-dependence of rectified transport.
Fig. 5: Mechanisms of rectified gas transport revealed by DFT simulations.

Data availability

The data supporting the findings of this study are available in the Article and its Supplementary Information. Source data are provided with this paper.

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Acknowledgements

We thank H. Zeng, Y. Liu and B. Feng for help in preparing the mechanically exfoliated graphene samples; Z. Jiang for help with the temperature-controlled stage; X. Han for help with Raman spectroscopy; X. Li for help in processing the DFT data; J. Du for discussions on the EELS measurements and data; the Electron Microscopy Laboratory at Peking University for the use of Cs-corrected Nion U-HERMES200 scanning transmission electron microscope; Peking Nanofab for fabrication of the microcavities; the High-performance Computing Platform of Peking University for supporting the DFT calculations; and the Texas Advanced Computing Center (TACC) at the University of Texas at Austin for the use of the parallel computing resource Lonestar6. This work was funded by the National Natural Science Foundation of China (NSFC), including grant number 62274004 (L.W.), grant number 52521007 (B.S.), grant number T2188101 (L.W.), grant number 52076002 (B.S.) and grant number 62004004 (L.W.) and the Scientific Research Innovation Capability Support Project for Young Faculty (ZYGXQNJSKYCXNLZCXM-E1) (B.S.) from the Ministry of Education of China. B.S. acknowledges support by the New Cornerstone Science Foundation through the XPLORER PRIZE. The work was also facilitated by the Instrumental Analysis Fund from Peking University.

Author information

Author notes

  1. These authors contributed equally: Hongwei Duan, Jing Yang, Nianjie Liang, Xiaobo Chen.

Authors and Affiliations

  1. National Key Laboratory of Advanced Micro and Nano Manufacture Technology, School of Integrated Circuits, Peking University, Beijing, China

    Hongwei Duan, Jing Yang, Xiaobo Chen, Shengping Zhang, Zeyu Zhuang, Ruiyang Song, Junhe Tong, Bai Song & Luda Wang

  2. Academy for Advanced Interdisciplinary Studies, Peking University, Beijing, China

    Hongwei Duan, Shengping Zhang & Luda Wang

  3. School of Mechanics and Engineering Science, Peking University, Beijing, China

    Nianjie Liang & Bai Song

  4. Beijing Innovation Center for Engineering Science and Advanced Technology, Peking University, Beijing, China

    Nianjie Liang & Bai Song

  5. Oden Institute for Computational Engineering and Sciences, Walker Department of Mechanical Engineering, The University of Texas at Austin, Austin, TX, USA

    Anshul Saxena & Narayana R. Aluru

  6. State Key Laboratory for Mesoscopic Physics, School of Physics, Peking University, Beijing, China

    Kaihui Liu

  7. Beijing Advanced Innovation Center for Integrated Circuits, Beijing, China

    Luda Wang

  8. Technology Innovation Center of Graphene Metrology and Standardization for State Market Regulation, Beijing Graphene Institute, Beijing, China

    Luda Wang

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Contributions

L.W. and B.S. conceived the idea and supervised the project, focusing on the experiments and simulations, respectively. X.C., H.D. and J.Y. built the ozone etching system. H.D., J.Y. and Z.Z. fabricated and characterized the resonator devices. H.D. and J.Y. conducted the transport measurements. N.L. established the framework for the DFT simulations in this work. N.L. and J.Y. performed the DFT calculations. A.S. and N.R.A. performed the AIMD simulations. H.D., J.Y. and Z.Z. processed the experimental data. S.Z. and J.T. performed STEM and EELS characterizations. L.W., B.S., H.D., N.L., J.Y., S.Z., N.R.A., A.S., K.L. and R.S. analysed and discussed all the results. B.S., L.W., S.Z., H.D., N.L., J.Y., N.R.A. and A.S. wrote the paper. H.D., J.Y., N.L. and X.C. contributed equally. All authors contributed to reviewing and editing of the paper.

Corresponding authors

Correspondence to Bai Song or Luda Wang.

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Extended data

Extended Data Fig. 1 A set of 40 angstrom-scale apertures with different sizes (DvdW from 1.21 Å to 3.50 Å), shapes, and functional groups.

The apertures are indexed in the order of increasing size as measured by the vdW diameter (DvdW), and are also named based on the number of carbon atoms removed and oxygen atoms added. The blue circles visualize the effective sizes of the apertures. Most of these relatively small apertures have Janus structures, except for two of them which are labeled with blue text.

Extended Data Fig. 2 A set of 27 angstrom-scale apertures with different sizes (DvdW from 3.55 Å to 5.60 Å), shapes, and functional groups.

The apertures are indexed in the order of increasing size as measured by the vdW diameter (DvdW), and are also named based on the number of carbon atoms removed and oxygen atoms added. The blue circles visualize the effective sizes of the apertures. Many of these relatively large apertures do not have Janus structures, and are labeled with blue text.

Extended Data Fig. 3 Snapshots from AIMD simulations of O2 translocation through the C10-O6 aperture for an applied force of 0.8 eV Å&−1 per atom with the aperture frozen.

The snapshots a-c are taken at 0 fs, 500 fs and 1000 fs, respectively, for reverse transport, while the snapshots d-f are taken correspondingly for forward transport. The reverse energy barrier is higher than the forward barrier since the gas molecule is not able to transport from left-to-right even after 2 ps. These results qualitatively agree with the static DFT energy barrier calculations. Animation of the transport process is provided as Supplementary Video 1.

Extended Data Fig. 4 Snapshots from AIMD simulations of O2 translocation through the C10-O6 aperture for an applied force of 0.8 eV Å−1 per atom with the aperture frozen but without non-local vdW interactions.

The snapshots a-c are taken at 0 fs, 750 fs and 1500 fs, respectively, for reverse transport, while the snapshots d-f are taken correspondingly for forward transport. Notably, the O2 molecule cannot pass in either direction, which agrees with the static DFT calculations that show higher energy barriers without non-local vdW interactions (Supplementary Fig. 24). Animation of the transport process is provided as Supplementary Video 3.

Extended Data Table 1 Rectification ratios from experimental measurements of ten rectifiers
Full size table
Extended Data Table 2 Sizes of 67 apertures and energy barrier differences from high-throughput DFT calculations for the translocation of ten different gases through the apertures
Full size table

Supplementary information

Supplementary Information

Supplementary Notes 1–10, Figs. 1–37, Tables 1 and 2 and references.

Supplementary Video 1

Animation of O2 translocation through the C10-O6 aperture for an applied force of 0.8 eV Å−1 per atom with the aperture frozen. This video visualizes AIMD trajectories corresponding to Extended Data Fig. 3. The left panel depicts reverse transport, while the right panel shows forward transport.

Supplementary Video 2

Animation of O2 translocation through the C10-O6 aperture for an applied force of 1.0 eV Å−1 per atom with the aperture frozen. This video visualizes AIMD trajectories corresponding to Supplementary Fig. 32. The left panel depicts reverse transport, while the right panel shows forward transport.

Supplementary Video 3

Animation of O2 translocation through the C10-O6 aperture for an applied force of 0.8 eV Å−1 per atom with the aperture frozen but without non-local vdW interactions. This video visualizes AIMD trajectories corresponding to Extended Data Fig. 4. The left panel depicts reverse transport, while the right panel shows forward transport.

Supplementary Video 4

Animation of the thermal fluctuations of the C10-O6 aperture. This video visualizes AIMD trajectories corresponding to Supplementary Fig. 33.

Supplementary Video 5

Animation of O2 translocation through the C11-O8 aperture under an applied force of 0.1 eV Å−1 per atom without freezing the aperture. This video visualizes AIMD trajectories corresponding to Supplementary Fig. 35. The left panel depicts reverse transport, while the right panel shows forward transport.

Supplementary Video 6

Animation of O2 translocation through the C11-O8 aperture under an applied force of 0.2 eV Å−1 per atom without freezing the aperture. This video visualizes AIMD trajectories corresponding to Supplementary Fig. 36. The left panel depicts reverse transport, while the right panel shows forward transport.

Supplementary Video 7

Animation of O2 translocation through the C11-O8 aperture under an applied force of 0.15 eV Å−1 per atom without freezing the aperture. This video visualizes AIMD trajectories corresponding to Supplementary Fig. 37. The left panel depicts reverse transport, while the right panel shows forward transport.

Source data

Source Data Fig. 2

Raw data for Fig. 2b,c,e,g,i.

Source Data Fig. 3

Raw data for Fig. 3b–d.

Source Data Fig. 4

Raw data for Fig. 4a–f.

Source Data Fig. 5

Raw data for Fig. 5c–e.

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Duan, H., Yang, J., Liang, N. et al. An ångström-scale Janus aperture as a gas flow rectifier. Nat. Mater. (2026). https://doi.org/10.1038/s41563-026-02513-w

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