The DOI matches its Crossref record; 3 of the 3 references it cites were found in a registry or an index.
A theoretical simulation on the catalytic oxidation of CO on Pt/graphene
Abstract
The catalytic oxidation of CO on Pt/X-graphene (X = "pri" for pristine- or "SV" for defective-graphene with a single vacancy) is investigated using the first-principles method based on density functional theory. In contrast to a Pt atom on pristine graphene, a vacancy defect in graphene strongly stabilizes a single Pt adatom and makes the Pt adatom more positively charged, which helps to weaken the CO adsorption and facilitates the O(2) adsorption, thus enhancing the activity for CO oxidation and alleviating the CO poisoning of the platinum catalysts. The CO oxidation reaction on Pt/SV-graphene has a low energy barrier (0.58 eV) by the Langmuir-Hinshelwood (LH) reaction (CO + O(2)→ OOCO → CO(2) + O(ads)) which is followed by the Eley-Rideal (ER) reaction with an energy barrier of 0.59 eV (CO + O(ads)→ CO(2)). The results validate the reactivity of catalysts on the atomic-scale and initiate a clue for fabricating carbon-based catalysts with low cost and high activity.
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Cites
A fast and robust algorithm for Bader decomposition of charge density
Henkelman, G., Arnaldsson, A., & Jónsson, H. (2006) · Computational Materials Science · doi:10.1016/j.commatsci.2005.04.010 · Cited by 10,723
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Bioavailability of Nickel in Single‐Wall Carbon Nanotubes
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Catalysis by Supported Single Metal Atoms
Liu, J. (2017) · ACS Catalysis · doi:10.1021/acscatal.6b01534 · Cited by 1,331
Back, S., Lim, J., Kim, N.-Y., Kim, Y.-H., & Jung, Y. (2017) · Chemical Science · doi:10.1039/c6sc03911a · Cited by 542
Recent progress on graphene-based hybrid electrocatalysts
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Sarma, B. B., Maurer, F., Doronkin, D. E., & Grunwaldt, J.-D. (2023) · Chemical Reviews · doi:10.1021/acs.chemrev.2c00495 · Cited by 291
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Metadata
- Authors
- Tang, Y., Yang, Z., & Dai, X.
- Venue
- Physical Chemistry Chemical Physics
- Publisher
- Royal Society of Chemistry (RSC)
- Published
- 2012
- Volume
- 14
- Issue
- 48
- Pages
- 16566
- ISSN
- 1463-9076 (ISSN-L)
- 1463-9084
- OpenAlex
- W2115229387
- Cited by
- 320
- References
- 3
- FWCI
- 8.25
- Type
- journal article
- Language
- en
- Open access
- closed
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