DOI: 10.1039/d6ra02043g ISSN: 2046-2069
Efficient screening for enhanced Xe/Kr separation via fixed-ligand, variable-metal strategy in metal–organic frameworks
He Zhou, Chunhui Wu, Huimin Xu, Xiaochong Xue, Jinglin Li, Youshi Zeng, Xinxin Chu, Xiaoling Wu, Wei LiuA ligand-oriented screening workflow enables efficient and practical discovery of xenon-selective MOFs, balancing computational cost, synthetic feasibility, and reliable experimental validation.