Cong Liu

Spin Manifolds in the [Fe4S4(SCH3)4]2– Cluster from Localized Active Space State Interaction Singles and Pair-Density Functional Theory

Abstract Iron–sulfur clusters play central roles in biological photosynthesis, respiration, and catalysis. The [Fe4S4(SCH3)4]2– cluster possesses a dense manifold of low-lying electronic states arising from strong magnetic interactions among the Fe centers, making its electronic...

Resolving Active-Site Heterogeneity in Fe–N–C Catalysts by Integrated Multimodal Spectroscopy and Simulation

Abstract Fe–N–C single-atom catalysts are among the most promising electrocatalysts for the oxygen reduction reaction (ORR), yet their atomic-scale structure remains difficult to resolve because high-temperature synthesis generates a diverse population of Fe sites. In this work,...