The DOI matches its Crossref record; 36 of the 36 references it cites were found in a registry or an index.
Development and Validation of ReaxFF Reactive Force Field for Hydrocarbon Chemistry Catalyzed by Nickel
Abstract
To enable the study of hydrocarbon reactions catalyzed by nickel surfaces and particles using reactive molecular dynamics on thousands of atoms as a function of temperature and pressure, we have developed the ReaxFF reactive force field to describe adsorption, decomposition, reformation and desorption of hydrocarbons as they interact with the nickel surface. The ReaxFF parameters were determined by fitting to the geometries and energy surfaces from quantum mechanics (QM) calculations for a large number of reaction pathways for hydrocarbon molecules chemisorbed onto nickel (111), (100) and (110) surfaces, supplemented with QM equations of state for nickel and nickel carbides. We demonstrate the validity and accuracy of ReaxFF by applying it to study the reaction dynamics of hydrocarbons as catalyzed by nickel particles and surfaces. For the dissociation of methyl on the (111), (100), and stepped (111) surfaces of nickel, we observe the formation of chemisorbed CH plus subsurface carbide. We observe that the (111) surface is the least reactive, the (100) surface has the fastest reaction rates, and the stepped (111) surface has an intermediate reaction rate. The importance of surface defects in accelerating reaction rates is highlighted by these results.
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ReaxFF: A Reactive Force Field for Hydrocarbons
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Cited by
The ReaxFF reactive force-field: development, applications and future directions
Senftle, T. P., Hong, S., Islam, M. M., Kylasa, S. B., Zheng, Y., Shin, Y. K., Junkermeier, C., Engel-Herbert, R., Janik, M. J., Aktulga, H. M., et al. (2016) · npj Computational Materials · doi:10.1038/npjcompumats.2015.11 · Cited by 2,363
Self-citationEffect of defects on the intrinsic strength and stiffness of graphene
Zandiatashbar, A., Lee, G.-H., An, S. J., Lee, S., Mathew, N., Terrones, M., Hayashi, T., Picu, C. R., Hone, J., & Koratkar, N. (2014) · Nature Communications · doi:10.1038/ncomms4186 · Cited by 743
Ashraf, C., & van Duin, A. C. T. (2017) · The Journal of Physical Chemistry A · doi:10.1021/acs.jpca.6b12429 · Cited by 403
Self-citationUpcycling of Waste Plastic into Hybrid Carbon Nanomaterials
Wyss, K. M., Li, J. T., Advincula, P. A., Bets, K. V., Chen, W., Eddy, L., Silva, K. J., Beckham, J. L., Chen, J., Meng, W., et al. (2023) · Advanced Materials · doi:10.1002/adma.202209621 · Cited by 105
Metadata
- Authors
- Mueller, J. E., van Duin, A. C. T., & Goddard, W. A.
- Venue
- The Journal of Physical Chemistry C
- Publisher
- American Chemical Society (ACS)
- Published
- 2010-02-26
- Volume
- 114
- Issue
- 11
- Pages
- 4939-4949
- ISSN
- 1932-7447 (ISSN-L)
- 1932-7455
- OpenAlex
- W2068590210
- Cited by
- 368
- References
- 36
- FWCI
- 9.65
- Type
- journal article
- Language
- en
- Open access
- closed
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