ArticleJournal of molecular modeling2026
First-principles calculations for the adsorption of lithium sulfide by zinc oxide.
Article in Journal of molecular modeling, 2026. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.
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Abstract
contextLithium‒sulfur batteries (LSBs) are regarded as next-generation energy storage technologies owing to their high energy density; however, their practical application is constrained by the shuttle effect of lithium polysulfides (LiPSs), which leads to capacity degradation and safety concerns. This work focuses on the adsorption mechanism of Li₂S on ZnO and investigates the microscopic mechanism by which ZnO suppresses the shuttle effect through first-principles calculations. The results demonstrate that the adsorption energy of a Li₂S molecule on the ZnO (100) facet is negative (-1.67 eV), which is thermodynamically more favorable than that on the (111) facet (1.73 eV). The Li-O ionic bonds and S-Zn covalent bonds formed between the (111) facet and the Li₂S molecule exhibit stronger coupling than those on the (100) facet, resulting in stronger overall interfacial electronic interactions. Nevertheless, the deformation magnitude of the Li-S bond on the (111) facet (9%-14%) exceeds that on the (100) facet (less than 5%). The (100) facet achieves energetically superior stable adsorption through weak bonding and low deformation, whereas the (111) facet, despite stronger bonding, has a deformation energy that surpasses the energy released by bond formation, rendering it a thermodynamically metastable configuration. Evidently, ZnO strongly adsorbs Li₂S-the final product of the shuttle effect-thereby suppressing the shuttle effect to a certain extent.
methodsIn this study, first-principles calculations were performed via the Materials Studio software via density functional theory (DFT) via the generalized gradient approximation (GGA) with the PBE functional and the GGA-PBE + U approach. Ultrasoft pseudopotentials were employed to balance computational efficiency and accuracy. Crystal models of zinc oxide (ZnO) and Li₂S were constructed via the CASTEP code. The nonpolar (100) facet and polar (111) facet of ZnO were selected for Li₂S molecule adsorption, followed by structural optimization. The adsorption energy, electronic band structure, partial density of states (PDOS), charge density, Mulliken charge population, and chemical bond lengths were subsequently calculated.
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