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Fe-doped phosphorene for the nitrogen reduction reaction

Journal Article


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Abstract


  • The nitrogen-to-ammonia conversion is one of the most important and challenging processes in chemistry. We have employed spin-polarized density functional theory to propose Fe-doped monolayer phosphorene (Fe-P) as a new catalyst for the N2reduction reaction at room temperature. Our results show that single-atom Fe is the active site, cooperating with P to activate the inert N-N triple bond and reduce N2to NH3via three reliable pathways. Our findings provide a new avenue for single atom catalytic nitrogen fixation under ambient conditions.

Authors


  •   Wei, Zengxi (external author)
  •   Zhang, Yuefeng (external author)
  •   Wang, Shuangyin (external author)
  •   Wang, Caiyun
  •   Ma, Jianmin (external author)

Publication Date


  • 2018

Citation


  • Wei, Z., Zhang, Y., Wang, S., Wang, C. & Ma, J. (2018). Fe-doped phosphorene for the nitrogen reduction reaction. Journal of Materials Chemistry A, 6 (28), 13790-13796.

Scopus Eid


  • 2-s2.0-85050676068

Ro Full-text Url


  • https://ro.uow.edu.au/context/aiimpapers/article/4247/type/native/viewcontent

Ro Metadata Url


  • http://ro.uow.edu.au/aiimpapers/3197

Has Global Citation Frequency


Number Of Pages


  • 6

Start Page


  • 13790

End Page


  • 13796

Volume


  • 6

Issue


  • 28

Place Of Publication


  • United States

Abstract


  • The nitrogen-to-ammonia conversion is one of the most important and challenging processes in chemistry. We have employed spin-polarized density functional theory to propose Fe-doped monolayer phosphorene (Fe-P) as a new catalyst for the N2reduction reaction at room temperature. Our results show that single-atom Fe is the active site, cooperating with P to activate the inert N-N triple bond and reduce N2to NH3via three reliable pathways. Our findings provide a new avenue for single atom catalytic nitrogen fixation under ambient conditions.

Authors


  •   Wei, Zengxi (external author)
  •   Zhang, Yuefeng (external author)
  •   Wang, Shuangyin (external author)
  •   Wang, Caiyun
  •   Ma, Jianmin (external author)

Publication Date


  • 2018

Citation


  • Wei, Z., Zhang, Y., Wang, S., Wang, C. & Ma, J. (2018). Fe-doped phosphorene for the nitrogen reduction reaction. Journal of Materials Chemistry A, 6 (28), 13790-13796.

Scopus Eid


  • 2-s2.0-85050676068

Ro Full-text Url


  • https://ro.uow.edu.au/context/aiimpapers/article/4247/type/native/viewcontent

Ro Metadata Url


  • http://ro.uow.edu.au/aiimpapers/3197

Has Global Citation Frequency


Number Of Pages


  • 6

Start Page


  • 13790

End Page


  • 13796

Volume


  • 6

Issue


  • 28

Place Of Publication


  • United States