Gibbs Energy of Hydrogen Adsorption on Pt Surface by Machine Learning Potential and Metadynamics

A machine learning potential that can describe the ethylene hydrogenation reaction on Pt surface has been developed. Using the obtained potential, path integral molecular dynamics of hydrogen on Pt surface and metadynamics of hydrogen adsorption on Pt surface in the presence or absence of ethylene were carried out. The results of metadynamics were compared with adsorption Gibbs energy obtained from a single point calculation. The temperature and pressure dependency of the hydrogen coverage on Pt surface were also calculated with high accuracy.

Automated summary

A machine learning potential for describing the ethylene hydrogenation reaction on a Pt surface has been developed, allowing for path integral molecular dynamics simulations of hydrogen on Pt surface and metadynamics of hydrogen adsorption on Pt surface in various conditions. Results from metadynamics were compared with adsorption Gibbs energy from single point calculations, and the temperature and pressure dependency of hydrogen coverage on Pt surface were accurately calculated.