Curvature Engineering of SiFe Dual-Atom Catalysts for Enhanced CO2 Electroreduction.

Journal: The journal of physical chemistry letters
Published Date: Jan 19, 2026

Abstract

Geometric tuning of supports is an emerging strategy to optimize catalysts, yet its role in governing the synergy of heteronuclear p-d dual-atom catalysts (DACs) is unexplored. Using carbon nanotubes (CNTs) as tunable curvature substrates, we investigated their influence on SiFeN6 DACs via first-principles calculations. We reveal an inverted-volcano-type relationship between curvature and activity, originating from the nonlinear differential response of key intermediates. This curvature-driven trend is a general principle applicable to other 3d transition metals (TM = Mn, Co, Ni). To rationalize this complex relationship, we integrated a machine learning (SISSO) approach, which yielded a robust multidimensional descriptor (R2 = 0.92). By quantitatively revealing the dominant role of the p-block Si site, our data-driven model establishes substrate geometry as a primary and effective design strategy for optimizing these complex dual-atom catalysts.

Authors

  • Meijie Wang
    College of Life Science and Technology, Huazhong University of Science and Technology, Wuhan, 430030, China.
  • Yuxing Lin
    School of Opto-Electronic and Communication Engineering, Xiamen University of Technology, Xiamen, 361024, China.
  • Yaowei Xiang
    Department of Physics, Xiamen University, Xiamen 361005, China.
  • Yang Sun
    Department of Gastroenterology, First Affiliated Hospital of Kunming Medical University, Kunming, China.
  • Zi-Zhong Zhu
    Department of Physics, Xiamen University, Xiamen, 361005, China.
  • Shunqing Wu
    Department of Physics, Xiamen University, Xiamen, 361005, China. [email protected].
  • Xinrui Cao
    Department of Physics, Xiamen University, Xiamen, 361005, China.

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