The DOI matches its Crossref record; 48 of the 48 references it cites were found in a registry or an index.
Single Molybdenum Atom Anchored on N-Doped Carbon as a Promising Electrocatalyst for Nitrogen Reduction into Ammonia at Ambient Conditions
Abstract
Ammonia (NH 3 ) is one of the most important industrial chemicals owing to its wide applications in various fields. However, the synthesis of NH 3 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 -N 1 C 2 can catalyze NRR through the enzymatic mechanism with an ultralow overpotential of 0.24 V. Most importantly, the removal of the produced NH 3 is rapid with a free-energy uphill of only 0.47 eV for the Mo 1 -N 1 C 2 catalyst, which is much lower than that for ever-reported catalysts with low overpotentials and endows Mo 1 -N 1 C 2 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-N 1 C 2 ), possesses the highest catalytic performance. Our study offers new opportunities for advancing electrochemical conversion of N 2 into NH 3 at ambient conditions.
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Metadata
- Authors
- Ling, C., Bai, X., Ouyang, Y., Du, A., & Wang, J.
- Venue
- The Journal of Physical Chemistry C
- Publisher
- American Chemical Society (ACS)
- Published
- 2018-07-09
- Volume
- 122
- Issue
- 29
- Pages
- 16842-16847
- ISSN
- 1932-7447 (ISSN-L)
- 1932-7455
- OpenAlex
- W2821679111
- Cited by
- 267
- References
- 48
- FWCI
- 8.93
- Type
- journal article
- Language
- en
- Open access
- closed
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