Work

First-principles calculations steered multi-task transformer model to screen dual-atom catalysts for C-H activation

Year: 2025

Type: article

Abstract: > 0.85 in predicting both adsorption energies and C-H activation barriers. Gradient boosting regression tree analysis identified the metal-N coordination distance as the key performance-determining factor. This work provides an accurate predictive model for efficient DACs screening in light alkane conversion and advances DACs design principles.

Source: iScience

DOI: 10.1016/j.isci.2025.114182