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First-Principles Study of Transition Metal Atom Doped Mos2 As Single-Atom Electrocatalysts for Nitrogen Fixation

Wei Song, Zhe Fu, Jiale Liu, Jinqiang Li,Chaozheng He

COMPUTATIONAL AND THEORETICAL CHEMISTRY(2025)

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关键词
Nitrogen reduction reaction,Electrocatalysts,MoS2,DFT calculations,Dope
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