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ReaxFF Force Field Development and Application for Toluene Adsorption on MnMO(x) (M = Cu, Fe, Ni) Catalysts
[Image: see text] In numerous studies, the application of the molecular dynamics scheme based on the reactive force field (ReaxFF) method has been proven effective in modeling the catalytic behavior of metal–organic compounds. Recently, this method has been successfully applied for M(x)O(y) (M = Cu,...
| Autores principales: | , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical Society
2021
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8713286/ https://www.ncbi.nlm.nih.gov/pubmed/34883013 http://dx.doi.org/10.1021/acs.jpca.1c06939 |