DOI: 10.1039/d6ta05148k ISSN: 2050-7488
Enhancing microenvironment screening of LDH-based single-atom catalysts for hydrogen evolution reaction through DFT and deep learning integration
Shihang Lu, Aijuan Han, Xuwei Liu, Xiaoguang Hu, Dianhai Yu, Xiang Yang, Yaping Li, Junfeng LiuGeo-Refine rapidly learns catalyst geometry and refines predictions with DFT, enabling accurate, interpretable screening of LDH-SAC microenvironments to identify promising HER candidates.