Accelerated Screening of Hydrogen Evolution Reaction Catalysts in Carbon Nanotube Materials Based on DFT Calculations and Machine Learning
Description
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.
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Steps to reproduce
This study employed the Vienna Ab initio Simulation Package (VASP) for spin-polarized DFT, or density functional theory calculations. The ion-electron interactions have been explained using the Projector Augmented-Wave (PAW) approach, and the electronic exchange-correlation effects are investigated using the Perdew-Burke-Ernzerhof (PBE) . We sampled the first Brillouin zone using the Monkhorst-Pack grid for geometric optimization and used a 1×1×5 K-point grid for structural optimization calculations; we utilized a 1×1×1 supercell. A vacuum layer of 15 Å was positioned along the x-axis and y-axis to successfully prevent interlayer atom coupling effects. The cutoff energy in structural optimization was set at 450 eV, while the energy and force convergence criteria were set at 10−5 eV and 0.02 eV/Å, respectively. To ensure that the DFT calculations accurately represent the ways in which molecules interact and avoid discrepancies in the forecasting of material characteristics, we utilized van der Waals adjustments. This work deploys PBE(GGA) based on Grimme's D3 dispersion correction (zero damping), or PBE-D3 (VASP: IVDW = 11). Moreover, We used VASPKIT to process the computational information.
Institutions
- Hebei Normal UniversityHebei, Shijiazhuang