Coordination Engineering in Zirconium-Nitrogen-Functionalized Materials for N2 Reduction: A First-Principles Simulation

Jianpeng Guo, Hao Luo, Qinfu Zhao +5

Coordination engineering was employed to optimize the coordination environment of the Zr atom anchored on the porphyrins (PP). Five promising ZrPP-A candidates as electrocatalysts…