Congratulations, Zengxi published first theorectical paper in our group!!!
时间: 2018-06-19 08:23:27 来源: http://pubs.rsc.org/en/content/articlelanding/2018/ta/c8ta03989e#!divAbstract
Zengxi wrote a paper titled 'Fe-doped Phosphorene for Nitrogen Reduction Reaction ' in Journal of Materials Chemistry A. Its abstract is as follows. The nitrogen-to-ammonia conversion is one of the most important and challenging process in chemistry. We have performed spin-polarized density functional theory to propose Fe-doped monolayer phosphorene (Fe-P) as a new catalyst for N2 reduction reaction at room temperature. Our results show that the single-atom Fe is the active site, cooperating with P to activate the inert N-N triple bond and reduce N2 into NH3 via three reliable pathways. Our findings provide a new avenue for single atom catalytic nitrogen fixation under ambient conditions.
Thank Zengxi for his effort for our group.