A mechanism-guided descriptor for the hydrogen evolution reaction in 2D ordered double transition-metal carbide
Junmei Du1, Yifan Yan1, Xiumei Li1
1School of Physical Science and Technology, Key Laboratory of Advanced Technology of Materials, Southwest Jiaotong University Chengdu Sichuan 610031 China hongyanw@swjtu.edu.cn cyz@swjtu.edu.cn.
Abstract:
Selecting effective catalysts for the hydrogen evolution reaction (HER) among MXenes remains a complex challenge. While machine learning (ML) paired with density functional theory (DFT) can streamline this search, issues with training data quality, model accuracy, and descriptor selection limit its effectiveness. These hurdles often arise from an incomplete understanding of the catalytic mechanisms. Here, we introduce a mechanism-guided descriptor (δ) for the HER, designed to enhance catalyst screening among ordered transition metal carbide MXenes. This descriptor integrates structural and energetic characteristics, derived from an in-depth analysis of orbital interactions and the relationship between Gibbs free energy of hydrogen adsorption (ΔG H) and structural features. The proposed model (ΔG H = -0.49δ - 2.18) not only clarifies structure-activity links but also supports efficient, resource-effective identification of promising catalysts. Our approach offers a new framework for developing descriptors and advancing catalyst screening.
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