Title

Fe-doped phosphorene for the nitrogen reduction reaction

RIS ID

129405

Publication Details

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.

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.

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Link to publisher version (DOI)

http://dx.doi.org/10.1039/c8ta03989e