Structure-Property of Lithium-Sulfur Nanoparticles via Molecular Dynamics Simulation
| Autor: | Nichols A. Romero, Kah Chun Lau, Ying Li |
|---|---|
| Rok vydání: | 2018 |
| Předmět: |
chemistry.chemical_classification
Materials science Sulfide Nanoparticle 02 engineering and technology 010402 general chemistry 021001 nanoscience & nanotechnology 01 natural sciences 0104 chemical sciences chemistry.chemical_compound Molecular dynamics Lithium sulfide chemistry Chemical engineering General Materials Science ReaxFF 0210 nano-technology Nanoscopic scale Polysulfide Stoichiometry |
| Zdroj: | ACS applied materialsinterfaces. 10(43) |
| ISSN: | 1944-8252 |
| Popis: | Lithium–sulfur (Li–S) batteries offer higher energy densities than most reported lithium-ion batteries. However, our understanding of Li–S battery is still largely unknown at the level of the nanoscale. The structural properties of Li–S materials were investigated via molecular dynamics (MD) simulations using the ReaxFF force field. Several Li–S nanoparticles with different Li/S composition ratios (2:1 and 2:8) and various structures are studied. Our MD simulations show that among the four structures we constructed for Li2S8 nanoparticles, the core–shell structure is the most thermodynamically stable one during the charging (delithiation) process. In contrast to bulk crystal Li2S, we find the presence of mixed lithium sulfide and polysulfide species are common features for these Li–S (Li2S, Li2S8) nanoparticles. The complex distribution of these sulfide and polysulfide speciation are dictated by both stoichiometry and local atomic structures in the nanoparticle. These findings will provide insight into fu... |
| Databáze: | OpenAIRE |
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