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Silicon, Carbon, Germanium, Aluminum Nitride nanocages (Si60, C60, Ge60, Al30N30) as catalysts of N2 reduction to NH3

  • 期刊论文

  • 发表日期：

    2024年2月13日

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  • Durgesh Singh,
  • Hijaz Ahmad,
  • Youssef Ali Naeem,
  • Shaima Haithem Zaki,
  • Khalid Mujasam Batoo,
  • Saad khudhur Mohammed,
  • Ahmed Ahmed Ibrahim,
  • Bouchaib Zazoum,
  • Khaldoon T. Falih,
  • Ayadh Al-khalid,
  • Batool Ali Ahmed,
  • Ahmed Elawadi,
  • Lijuan Ma

摘要

The potential of Zn, Co and Mn doped Silicon, Carbon, Germanium, Aluminum Nitride (Si60, C60, Ge60, Al30N30) nanocages for N2-RR to produce the NH3 are examined by theoretical methods. The possible reaction steps of N2-RR on Zn, Co and Mn doped Silicon, Carbon, Germanium, Aluminum Nitride (Si60, C60, Ge60, Al30N30) nanocages are examined by theoretical methods. Results shown that the ∆Eadsorption of Silicon, Carbon, Germanium, Aluminum Nitride (Si60, C60, Ge60, Al30N30) nanocages are valuable. The Zn, Co and Mn doped Silicon, Germanium, Aluminum Nitride (Si60, Ge60, Al30N30) nanocages are done the N2-RR with lower potential than Zn, Co and Mn doped Carbon nanocages. The abilities of Zn, Co and Mn doped nanocages in this study for N2-RR are higher than C nanotube, BN nanotube and graphene derivatives in previous works. Finally, the Zn, Co and Mn doped Silicon, Carbon, Germanium, Aluminum Nitride (Si60, C60, Ge60, Al30N30) nanocages have high efficiency for N2-RR.