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.