The DOI matches its Crossref record; 29 of the 29 references it cites were found in a registry or an index.
Calibration of the DFT/GGA+U Method for Determination of Reduction Energies for Transition and Rare Earth Metal Oxides of Ti, V, Mo, and Ce
Abstract
GGA+U calculation were performed for oxides of Ti, V, Mo, and Ce with the objective of establishing the best value of the parameter Ueff to use in order to match the calculated reduction and oxidation energies of each oxide with experimental values. In each case, the reaction involved the hydrogen reduction of an oxide to its next lower oxide and the formation of water. Our calculations show that the optimal value of Ueff required to match calculated and experimental values of the reaction energy are significantly different from those reported in the literature based on matching lattice parameters or electronic properties and that the use of these values of Ueff can result in errors in the calculated redox energies of over 100 kJ/mol. We also found that, when an element exhibits more than two oxidation states, the energy of redox reactions between different pairs of these states are described by slightly different values of Ueff.
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
Projector augmented-wave method
Blöchl, P. E. (1994) · Physical Review B · doi:10.1103/physrevb.50.17953 · Cited by 92,732
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
Kresse, G., & Hafner, J. (1994) · Physical Review B · doi:10.1103/physrevb.49.14251 · Cited by 23,019
Electron-energy-loss spectra and the structural stability of nickel oxide: An LSDA+U study
Dudarev, S. L., Botton, G. A., Savrasov, S. Y., Humphreys, C. J., & Sutton, A. P. (1998) · Physical Review B · doi:10.1103/physrevb.57.1505 · Cited by 15,173
Hammer, B., Hansen, L. B., & Nørskov, J. K. (1999) · Physical Review B · doi:10.1103/physrevb.59.7413 · Cited by 8,270
Improved tetrahedron method for Brillouin-zone integrations
Blöchl, P. E., Jepsen, O., & Andersen, O. K. (1994) · Physical Review B · doi:10.1103/physrevb.49.16223 · Cited by 7,297
Oxidation energies of transition metal oxides within the GGA + U framework
Wang, L., Maxisch, T., & Ceder, G. (2006) · Physical Review B · doi:10.1103/physrevb.73.195107 · Cited by 2,785
Chemistry, spectroscopy and the role of supported vanadium oxides in heterogeneous catalysis
Weckhuysen, B. M., & Keller, D. E. (2003) · Catalysis Today · doi:10.1016/s0920-5861(02)00323-1 · Cited by 890
Nolan, M., Grigoleit, S., Sayle, D. C., Parker, S. C., & Watson, G. W. (2005) · Surface Science · doi:10.1016/j.susc.2004.12.016 · Cited by 779
Cited by
Oxygen Defects and Surface Chemistry of Ceria: Quantum Chemical Studies Compared to Experiment
Paier, J., Penschke, C., & Sauer, J. (2013) · Chemical Reviews · doi:10.1021/cr3004949 · Cited by 1,075
Density Functional Theory for Electrocatalysis
Liao, X., Lu, R., Xia, L., Liu, Q., Wang, H., Zhao, K., Wang, Z., & Zhao, Y. (2022) · ENERGY & ENVIRONMENTAL MATERIALS · doi:10.1002/eem2.12204 · Cited by 420
Chen, X., Zhang, X., Li, Y.-H., Qi, M.-Y., Li, J.-Y., Tang, Z.-R., Zhou, Z., & Xu, Y.-J. (2021) · Applied Catalysis B: Environmental · doi:10.1016/j.apcatb.2020.119516 · Cited by 253
Hubbard U parameters for transition metals from first principles
Tesch, R., & Kowalski, P. M. (2022) · Physical Review B · doi:10.1103/physrevb.105.195153 · Cited by 158
Metadata
- Authors
- Lutfalla, S., Shapovalov, V., & Bell, A. T.
- Venue
- Journal of Chemical Theory and Computation
- Publisher
- American Chemical Society (ACS)
- Published
- 2011-06-16
- Volume
- 7
- Issue
- 7
- Pages
- 2218-2223
- ISSN
- 1549-9618 (ISSN-L)
- 1549-9626
- OpenAlex
- W2329011224
- Cited by
- 284
- References
- 29
- FWCI
- 5.39
- 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: Calibration of the DFT/GGA+U Method for Determination of Reduction Energies for Transition and Rare Earth Metal Oxides of Ti, V, Mo, and Ce. https://app.cochat.ai/papers/10.1021/ct200202g
- The paper
- Lutfalla, S., Shapovalov, V., & Bell, A. T. (2011). Calibration of the DFT/GGA+U Method for Determination of Reduction Energies for Transition and Rare Earth Metal Oxides of Ti, V, Mo, and Ce. Journal of Chemical Theory and Computation. https://doi.org/10.1021/ct200202g
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.
