Journal
JOURNAL OF PHYSICAL CHEMISTRY C
Volume 122, Issue 29, Pages 16842-16847Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpcc.8b05257
Keywords
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Funding
- National Key RAMP
- D Program of China [2017YFA0204800]
- Natural Science Foundation of China [21525311, 21373045, 21773027]
- Jiangsu 333 project [BRA2016353]
- China Scholarship Council (CSC) [201706090115]
- Fundamental Research Funds for the Central Universities and Postgraduate Research AMP
- Practice Innovation Program of Jiangsu Province in China [KYCX17_0044]
- Australian Research Council [DP170103598]
- Australian Government
- Government of Western Australia and National Supercomputing Center in Tianjin
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Ammonia (NH3) is one of the most important industrial chemicals owing to its wide applications in various fields. However, the synthesis of NH3 at ambient conditions remains a coveted goal for chemists. In this work, we study the potential of the newly synthesized single-atom catalysts, i.e., single metal atoms (Cu, Pd, Pt, and Mo) supported on N-doped carbon for N-2 reduction reaction (NRR) by employing first-principles calculations. It is found that Mo-1-N1C2 can catalyze NRR through the enzymatic mechanism with an ultralow overpotential of 0.24 V. Most importantly, the removal of the produced NH3 is rapid with a free-energy uphill of only 0.47 eV for the Mo-1 -N1C2 catalyst, which is much lower than that for ever-reported catalysts with low overpotentials and endows Mo-1-N1C2 with excellent durability. The coordination effect on activity is further evaluated, showing that the experimentally realized active site, single Mo atom coordinated by one N atom and two C atoms (Mo-N1C2), possesses the highest catalytic performance. Our study offers new opportunities for advancing electrochemical conversion of N-2 into NH3 at ambient conditions.
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