Fe-doped phosphorene for the nitrogen reduction reaction

Authors

Zengxi Wei, Hunan University
Yuefeng Zhang, Hunan University
Shuangyin Wang, Hunan University
Caiyun Wang, University of WollongongFollow
Jianmin Ma, Hunan University

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.