Journal
RARE METALS
Volume 39, Issue 8, Pages 874-880Publisher
NONFERROUS METALS SOC CHINA
DOI: 10.1007/s12598-020-01451-z
Keywords
Phosphorene; Nitrogen reduction reaction; Doping; Single-atom catalysis; Ammonia synthesis
Funding
- National Natural Science Foundation of China [51302079, 51702138, 51403193]
- Natural Science Foundation of Hunan Province [2017JJ1008]
- Key Research and Development Program of Hunan Province of China [2018GK2031]
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The electrochemical ammonia synthesis has attracted increasing attention due to its energy saving characteristics. However, developing novel electrocatalysts and their mechanism remain great challenges. Here, several transition metal (TM) atoms doped on phosphorene were studied as N(2)fixation electrocatalysts by using density functional theory (DFT) calculations. The results demonstrate that single Ru atom doped phosphorene shows an excellent catalytic activity for ammonia synthesis via the enzymatic pattern. A small overpotential of 0.696 V is achieved for this process. The effect of oxidation in the catalyst was also discussed in our work. Oxidation deactivates the catalyst, which should be avoided in the experiment. Our outcomes offer a novel perspective for single-atom catalytic ammonia synthesis with phosphorene as a substrate. Graphic abstract
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