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Proton Transfer in Molten Lithium Carbonate: Mechanism and Kinetics by Density Functional Theory Calculations
Using static and dynamic density functional theory (DFT) methods with a cluster model of [(Li(2)CO(3))(8)H](+), the mechanism and kinetics of proton transfer in lithium molten carbonate (MC) were investigated. The migration of proton prefers an inter-carbonate pathway with an energy barrier of 8.0 k...
| Autores principales: | , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
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Nature Publishing Group UK
2017
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5547098/ https://www.ncbi.nlm.nih.gov/pubmed/28785108 http://dx.doi.org/10.1038/s41598-017-07726-3 |