GASCAP: Accelerating Adsorption Evaluation Using Graph Voronoi Diagram and Machine Learning Method

ABSTRACT Adsorption on a solid surface is a significant chemical process in the fields of gas sensors, solid catalysts, hydrogen storage materials, and ion batteries. Here, we develop a high‐throughput computing package, termed as gas sensors and catalysts automatically screening package (GASCAP), to accelerate the evaluation of adsorption on solid surfaces using integrated computational materials engineering. The aims of GASCAP are to detect unequal adsorption sites, construct coadsorption structures, analyze adsorption energies, calculate work functions, and clarify charge interaction in high‐throughput ways. The regulation of CO adsorption on the Pt (111) surface is used as a benchmark to demonstrate the effectiveness of GASCAP. Additionally, the GASCAP is interfaced with the machine learning interatomic potentials (MILP), to accelerate the adsorption energy computations. The calculated results reveal that the MILP can effectively accelerate the adsorption energy screening at 220 times when the calculation accuracy is reliable. To expand the application, a database is built with 5914 adsorbates and substrates. Considering the fast development of high‐throughput calculations, the GASCAP will be a promising simulation platform for the future development in solid surface science.