Accelerated Screening of Hydrogen Evolution Reaction Catalysts in Carbon Nanotube Materials Based on DFT Calculations and Machine Learning

We hypothesized that single-atom transition metal catalysts embedded in carbon nanotubes (CNT@TM) could achieve hydrogen evolution reaction (HER) performance comparable to platinum (Pt). The "(n, n) CNT@TM" folder contains the optimized structural models calculated using VASP, while the "HER" folder contains models for H atom adsorption calculations.

本研究假设，嵌入碳纳米管中的单原子过渡金属催化剂（CNT@TM）可实现与铂（Pt）相当的析氢反应（hydrogen evolution reaction, HER）性能。‘(n, n) CNT@TM’文件夹内存储了通过VASP计算得到的优化结构模型，而‘HER’文件夹则包含用于氢原子吸附计算的模型。