Naga Venkateswara Rao Nulakani

Flat-Band-Assisted Nitrogen Reduction on M-N4 Single-Atom Catalysts in a Two-Dimensional Tetraaza[8]circulene Framework

The porphyrin-like M-N4 coordination environment embedded in two-dimensional (2D) lattices represents a compelling design principle for single-atom electrocatalysts (SACs) targeting the electrochemical nitrogen reduction reaction (eNRR). Density functional theory (DFT) calculations were employed to investigate 2D tet...