Parastoo Agharezaei

Going Beyond the d-band Center to Design Intermetallic Catalysts for Nitrogen Reduction: A High-Throughput DFT and Machine Learning Study

This study combines high-throughput DFT calculations with machine learning techniques to uncover the key descriptors governing the nitrogen reduction reaction (NRR) in intermetallic compounds (IMCs). A dataset of 47 bimetallic IMCs was constructed, and the adsorption energies of key intermediates (N2, N2H, and NH3) wer...