The DOI matches its Crossref record; 52 of the 52 references it cites were found in a registry or an index.
Atomistic Insights into Nitrogen-Cycle Electrochemistry: A Combined DFT and Kinetic Monte Carlo Analysis of NO Electrochemical Reduction on Pt(100)
Open accessAbstract
Electrocatalytic denitrification is a promising technology for the removal of NO x species in groundwater. However, a lack of understanding of the molecular pathways that control the overpotential and product distribution have limited the development of practical electrocatalysts, and additional atomic-level insights are needed to advance this field. Adsorbed NO has been identified as a key intermediate in the NO x electroreduction network, and the elementary steps by which it decomposes to NH 4 +, N 2, NH 3 OH +, or N 2 O remain a subject of debate. Herein, we report a combined density functional theory (DFT) and kinetic Monte Carlo (kMC) study of this reaction on Pt(100), a catalytic surface that is known to be suitable for the activation of strong covalent bonds, in acidic electrolytes. This approach describes the effects of coverage-dependent adsorbate–adsorbate interactions, water-mediated protonation kinetics and thermodynamics, and transient potential sweeps, on reaction rates and selectivities. The results predict NO stripping curves in excellent agreement with experiments while, at the same time, providing a mechanistic interpretation of observed current peaks. Furthermore, production of NH 4 + products is traced to the rapid kinetics of N–O bond breaking in reactive intermediates, whereas rapid hydrogenation of surface N* species prevent competing pathways from forming either N 2 or N 2 O. The combined DFT-kMC methodology thus provides a unique tool to describe the mechanism and energetics of platinum-catalyzed electroreduction in the nitrogen cycle, and this approach should also find application to related electrocatalytic processes that are of technological and environmental interest.
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
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
Kresse, G., & Furthmüller, J. (1996) · Physical Review B · doi:10.1103/physrevb.54.11169 · Cited by 123,652
From ultrasoft pseudopotentials to the projector augmented-wave method
Kresse, G., & Joubert, D. (1999) · Physical Review B · doi:10.1103/physrevb.59.1758 · Cited by 85,307
Kresse, G., & Furthmüller, J. (1996) · Computational Materials Science · doi:10.1016/0927-0256(96)00008-0 · Cited by 75,638
Ab initio molecular dynamics for liquid metals
Kresse, G., & Hafner, J. (1993) · Physical Review B · doi:10.1103/physrevb.47.558 · Cited by 45,727
Kresse, G., & Hafner, J. (1994) · Physical Review B · doi:10.1103/physrevb.49.14251 · Cited by 23,019
A climbing image nudged elastic band method for finding saddle points and minimum energy paths
Henkelman, G., Uberuaga, B. P., & Jónsson, H. (2000) · The Journal of Chemical Physics · doi:10.1063/1.1329672 · Cited by 21,620
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
Transformation of the Nitrogen Cycle: Recent Trends, Questions, and Potential Solutions
Galloway, J. N., Townsend, A. R., Erisman, J. W., Bekunda, M., Cai, Z., Freney, J. R., Martinelli, L. A., Seitzinger, S. P., & Sutton, M. A. (2008) · Science · doi:10.1126/science.1136674 · Cited by 6,995
Universality in Oxygen Evolution Electrocatalysis on Oxide Surfaces
Man, I. C., Su, H., Calle‐Vallejo, F., Hansen, H. A., Martínez, J. I., Inoglu, N. G., Kitchin, J., Jaramillo, T. F., Nørskov, J. K., & Rossmeisl, J. (2011) · ChemCatChem · doi:10.1002/cctc.201000397 · Cited by 4,769
Cited by
Electrochemical ammonia synthesis via nitrate reduction on Fe single atom catalyst
Wu, Z.-Y., Karamad, M., Yong, X., Huang, Q., Cullen, D. A., Zhu, P., Xia, C., Xiao, Q., Shakouri, M., Chen, F.-Y., et al. (2021) · Nature Communications · doi:10.1038/s41467-021-23115-x · Cited by 1,516
Electrocatalytic reduction of nitrate – a step towards a sustainable nitrogen cycle
Xu, H., Ma, Y., Chen, J., Zhang, W.-X., & Yang, J. (2022) · Chemical Society Reviews · doi:10.1039/d1cs00857a · Cited by 1,160
Guo, X., Gu, J., Lin, S., Zhang, S., Chen, Z., & Huang, S. (2020) · Journal of the American Chemical Society · doi:10.1021/jacs.9b13349 · Cited by 1,151
Enhancing Electrocatalytic Water Splitting by Strain Engineering
You, B., Tang, M. T., Tsai, C., Abild‐Pedersen, F., Zheng, X., & Li, H. (2019) · Advanced Materials · doi:10.1002/adma.201807001 · Cited by 793
Recent Advances in Electrocatalysts for Efficient Nitrate Reduction to Ammonia
Liu, D., Qiao, L., Peng, S., Bai, H., Liu, C., Ip, W. F., Lo, K. H., Liu, H., Ng, K. W., Wang, S., et al. (2023) · Advanced Functional Materials · doi:10.1002/adfm.202303480 · Cited by 336
Metadata
- Authors
- Chun, H.-J., Apaja, V., Clayborne, A., Honkala, K., & Greeley, J.
- Venue
- ACS Catalysis
- Publisher
- American Chemical Society (ACS)
- Published
- 2017-05-02
- Volume
- 7
- Issue
- 6
- Pages
- 3869-3882
- ISSN
- 2155-5435 (ISSN-L)
- OpenAlex
- W2607244196
- Cited by
- 295
- References
- 52
- FWCI
- 4.41
- Type
- journal article
- Language
- en
- Open access
- bronze
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: Atomistic Insights into Nitrogen-Cycle Electrochemistry: A Combined DFT and Kinetic Monte Carlo Analysis of NO Electrochemical Reduction on Pt(100). https://app.cochat.ai/papers/10.1021/acscatal.7b00547
- The paper
- Chun, H.-J., Apaja, V., Clayborne, A., Honkala, K., & Greeley, J. (2017). Atomistic Insights into Nitrogen-Cycle Electrochemistry: A Combined DFT and Kinetic Monte Carlo Analysis of NO Electrochemical Reduction on Pt(100). ACS Catalysis. https://doi.org/10.1021/acscatal.7b00547
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.
