The DOI matches its Crossref record; 44 of the 44 references it cites were found in a registry or an index.
Single Mo1(Cr1) Atom on Nitrogen-Doped Graphene Enables Highly Selective Electroreduction of Nitrogen into Ammonia
Abstract
Searching for new types of electrocatalysts with high stability, activity, and selectivity is essential for the production of ammonia via electroreduction of nitrogen. Using density functional theory (DFT) calculations, we explore the stability of single metal atoms (M 1 ) supported on nitrogen-doped graphene (N 3 -G); the competitive adsorption of dinitrogen and hydrogen; and the potential competition of first dinitrogen protonation and hydrogen adsorption on metal sites. Consequently, we identify Mo 1 /N 3 -G and Cr 1 /N 3 -G as candidate electrocatalysts for nitrogen reduction reaction (NRR). The theoretically predicted selectivities (overpotentials) are 40% (0.34 V) and 100% (0.59 V) on Mo 1 /N 3 -G and Cr 1 /N 3 -G, respectively. The electroreduction of nitrogen proceeds via distal-to-alternating hybrid mechanism with two spectator dinitrogen molecules. The high stability, high selectivity to ammonia, and relatively low overpotentials for NRR suggest Mo 1 (Cr 1 )/N 3 -G as the most promising electrocatalyst among those studied for electroreduction of nitrogen.
Overview
The claims and statistics of this paper haven’t been checked yet.
Run the check — free, no account needed. It reads the open-access text and checks the sources it cites.
Integrity signals
Registry
Cites
Statistics
Verification
Claims the paper makes
The claims and statistics of this paper haven’t been checked yet.
Run the check — free, no account needed. It reads the open-access text and checks the sources it cites.
Self-check
Percentages, sums and reported differences re-computed from the paper’s own numbers.
The self-check needs the paper’s full text.
Citations
Cites
Generalized Gradient Approximation Made Simple
Perdew, J. P., Burke, K., & Ernzerhof, M. (1996) · Physical Review Letters · doi:10.1103/physrevlett.77.3865 · Cited by 215,824
Semiempirical GGA‐type density functional constructed with a long‐range dispersion correction
Grimme, S. (2006) · Journal of Computational Chemistry · doi:10.1002/jcc.20495 · Cited by 31,038
Origin of the Overpotential for Oxygen Reduction at a Fuel-Cell Cathode
Nørskov, J. K., Rossmeisl, J., Logadottir, A., Lindqvist, L., Kitchin, J. R., Bligaard, T., & Jónsson, H. (2004) · The Journal of Physical Chemistry B · doi:10.1021/jp047349j · Cited by 13,153
From molecules to solids with the DMol3 approach
Delley, B. (2000) · The Journal of Chemical Physics · doi:10.1063/1.1316015 · Cited by 11,026
Klamt, A., & Schüürmann, G. (1993) · J. Chem. Soc., Perkin Trans. 2 · doi:10.1039/p29930000799 · Cited by 9,445
Single-atom catalysis of CO oxidation using Pt1/FeOx
Qiao, B., Wang, A., Yang, X., Allard, L. F., Jiang, Z., Cui, Y., Liu, J., Li, J., & Zhang, T. (2011) · Nature Chemistry · doi:10.1038/nchem.1095 · Cited by 7,526
Single-Atom Catalysts: A New Frontier in Heterogeneous Catalysis
Yang, X.-F., Wang, A., Qiao, B., Li, J., Liu, J., & Zhang, T. (2013) · Accounts of Chemical Research · doi:10.1021/ar300361m · Cited by 4,770
Heterogeneous single-atom catalysis
Wang, A., Li, J., & Zhang, T. (2018) · Nature Reviews Chemistry · doi:10.1038/s41570-018-0010-1 · Cited by 4,191
How copper catalyzes the electroreduction of carbon dioxide into hydrocarbon fuels
Peterson, A. A., Abild-Pedersen, F., Studt, F., Rossmeisl, J., & Nørskov, J. K. (2010) · Energy & Environmental Science · doi:10.1039/c0ee00071j · Cited by 3,784
Electrolysis of water on (oxidized) metal surfaces
Rossmeisl, J., Logadottir, A., & Nørskov, J. K. (2005) · Chemical Physics · doi:10.1016/j.chemphys.2005.05.038 · Cited by 2,011
Metadata
- Authors
- Zhao, W., Zhang, L., Luo, Q., Hu, Z., Zhang, W., Smith, S., & Yang, J.
- Venue
- ACS Catalysis
- Publisher
- American Chemical Society (ACS)
- Published
- 2019-03-19
- Volume
- 9
- Issue
- 4
- Pages
- 3419-3425
- ISSN
- 2155-5435 (ISSN-L)
- OpenAlex
- W2923345129
- Cited by
- 336
- References
- 44
- FWCI
- 10.58
- Type
- journal article
- Language
- en
- Open access
- closed
About these checks
Registry, retraction, Cites and statistics results are computed, not judged, with one exception: a printed reference that no index lists is read once by a model before it counts as a citation error. Claims are extracted by a model and kept only when their quote appears verbatim in the text; each cited source is then checked, with a model’s help, for whether it says what the claim relies on. Those verdicts can be wrong — read the claim’s quote and the cited source before relying on one.
Statistics and arithmetic are recomputed, not judged.
Confidence bands are shown only for fields calibrated on our annotated test set. None is calibrated yet, so no band is shown.
What counts as a claim ›How we measure confidence ›How we check this ›
Are you an author, or do you see a problem with this page? Request a review
How to cite
Cite CoChat for the checks on this page, and the paper for its own findings.
- This page
- CoChat. (2026). Citation check: Single Mo1(Cr1) Atom on Nitrogen-Doped Graphene Enables Highly Selective Electroreduction of Nitrogen into Ammonia. https://app.cochat.ai/papers/10.1021/acscatal.8b05061
- The paper
- Zhao, W., Zhang, L., Luo, Q., Hu, Z., Zhang, W., Smith, S., & Yang, J. (2019). Single Mo1(Cr1) Atom on Nitrogen-Doped Graphene Enables Highly Selective Electroreduction of Nitrogen into Ammonia. ACS Catalysis. https://doi.org/10.1021/acscatal.8b05061
Data sources
Bibliographic data: Semantic Scholar, OpenAlex, Crossref.
Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).
Semantic Scholar’s data is described in: Kinney, R., et al. (2023). The Semantic Scholar Open Data Platform. arXiv:2301.10140.
