Theoretical exploration of the nitrogen fixation mechanism of two-dimensional dual-metal TM1TM2@C9N4 electrocatalysts

Nanoscale Horiz., 2023, 8,211-223
DOI: 10.1039/D2NH00451H, Communication

Jinxin Sun, Peng Xia, Yuxing Lin, Yunfan Zhang, Anjie Chen, Li Shi, Yongjun Liu, Xianghong Niu, Ailei He, Xiuyun Zhang
Four TM₁TM₂@C₉N₄ candidates (TM₁TM₂ = NiRu, FeNi, TiNi, and NiZr) with end-on N₂ adsorption configuration, and two candidates (TM₁TM₂ = TiNi and TiFe) with side-on adsorption configuration, were screened out as high efficiency NRR catalysts.
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