Open access
Oct 2026
Intrinsic Electronic Structure and OER Thermodynamics of the Co‐N 4 Motif: A Molecular DFT Study of a Single‐Atom Catalyst
Understanding the electronic structure, spin states, and interactions of single‐atom catalysts (SACs) is crucial for the rational design of efficient electrocatalysts for water splitting. Herein, density functional theory (DFT) calculations were performed for Co–N 4 SAC at the B3LYP‐D3BJ/def2‐TZVP level, with com...
B. Kataria, D. Katariya, Gaurav Jadav et al.
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