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Machine Learning Accelerated Screening Advanced Single-Atom Anchored MXenes Electrocatalyst for Hydrogen Evolution

Gaobo Lin1,2, Haoan Fan1,2, Jie Zhu1,2

  • 1Key Laboratory of Biomass Chemical Engineering of Ministry of Education, College of Chemical and Biological Engineering, Zhejiang University, Hangzhou, 310058, China.

Small (Weinheim an Der Bergstrasse, Germany)
|November 28, 2025
PubMed
Summary

Researchers developed a high-throughput screening strategy using machine learning to discover efficient MXene-supported single-atom catalysts (MXene-SACs) for the hydrogen evolution reaction (HER). A novel descriptor identified Cr2CO2-Pt as a top-performing catalyst.

Keywords:
MXenehigh‐throughput screeninghydrogen evolution reactionintrinsic descriptorsingle atom catalysts

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Area of Science:

  • Materials Science, Electrochemistry, Catalysis

Background:

  • MXene-supported single-atom catalysts (MXene-SACs) show promise for the hydrogen evolution reaction (HER) due to conductivity, stability, and hydrophilicity.
  • Complex MXene-SAC compositions and unclear structure-activity relationships hinder efficient HER catalyst design.

Purpose of the Study:

  • To develop an integrated high-throughput screening strategy combining theoretical calculations, machine learning (ML), and experimental validation.
  • To efficiently identify MXene-SACs with superior HER performance and understand the underlying mechanism.

Main Methods:

  • Constructed a theoretical calculation database for ML model input.
  • Developed an ML model to screen potential high-efficiency HER catalysts.
  • Derived a novel structural descriptor (Φ) based on ML predictions and electronic structure analysis.

Main Results:

  • Identified a key mechanism involving electron transfer to the single atom, optimizing the d-band center for minimal hydrogen evolution barriers.
  • Synthesized Cr2CO2-Pt based on the descriptor, achieving a current density of 1 A cm⁻² at a 150.7 mV overpotential.
  • Demonstrated long-term stability of the synthesized catalyst over 130 hours.

Conclusions:

  • The integrated high-throughput screening strategy and novel descriptor Φ enable rational design of efficient MXene-SACs for HER.
  • Cr2CO2-Pt represents a highly effective electrocatalyst for HER, validated by experimental performance and stability.