Comprehensive sampling of coverage effects in catalysis by leveraging generalization in neural network models

• Main Authors: Schwalbe-Koda, Daniel, Govindarajan, Nitish, Varley, Joel B.
• Other Authors: School of Chemistry, Chemical Engineering and Biotechnology
• Format: Article
• Language: English
• Published: 2025
• Subjects: Chemistry; Neural Network; Molecular Dynamics
• Online Access: https://hdl.handle.net/10356/182173
• Institution: Nanyang Technological University

Sampling high-coverage configurations and predicting adsorbate-adsorbate interactions on surfaces are highly relevant to understand realistic interfaces in heterogeneous catalysis. However, the combinatorial explosion in the number of adsorbate configurations among diverse site environments presents...