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Integrating Machine Learning With Constant-Potential Simulation to Unravel Charge-Transfer Mechanisms in

Yufei Xue1, Dushuo Feng2, Yuefei Zhang1

  • 1MOE Key Laboratory for Non-equilibrium Synthesis and Modulation of Condensed Matter, Shaanxi Province Key Laboratory of Advanced Functional Materials and Mesoscopic Physics, School of Physics, Xi'an Jiaotong University, Xi'an, Shaanxi, China.

Advanced Science (Weinheim, Baden-Wurttemberg, Germany)
|March 13, 2026
PubMed

Keywords:
density functional theoryelectrochemical nitrogen reduction reactionmachine learningsingle‐atom catalysts

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