Goldene monolayer as a highly effective catalyst for polysulfide anchoring and conversion: A theoretical study
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| Format: | Preprint |
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2026
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| _version_ | 1866917190605733888 |
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| author | Martins, Nicolas F. Laranjeira, José A. dos S. Huacarpuma, Bill D. A. Lima, Kleuton A. L. Ribeiro Jr, Luiz A. Sambrano, Julio R. |
| author_facet | Martins, Nicolas F. Laranjeira, José A. dos S. Huacarpuma, Bill D. A. Lima, Kleuton A. L. Ribeiro Jr, Luiz A. Sambrano, Julio R. |
| contents | We use first-principles density functional theory to investigate how lithium sulfide and polysulfide clusters (Li2S, Li2S2, Li2S4, Li2S6, Li2S8, and S8) bind to Goldene, a new two-dimensional gold allotrope. All Li-S species exhibit robust binding to Goldene. The adsorption energies range from -4.29 to -1.90 eV. S8 that is alone interacts much less strongly. Charge density difference and Bader analyses indicate that substantial charge is transferred to the substrate, with a maximum 0.92 e for Li-rich clusters. This transfer induces polarization at the interface and shifts the work function to 5.30-5.52 eV. Projected density-of-states calculations indicate that Au-d and S-p states strongly mix near the Fermi level. This hybridization indicates that the electronic coupling is strong. Based on these results, the reaction free-energy profile for the stepwise conversion of S8 to Li2S on Goldene is thermodynamically favorable. The overall stabilization is -3.64 eV, and the rate-determining barrier for the Li2S2 -> Li2S step is 0.47 eV. This shows that Goldene is an effective surface for anchoring and mediating lithium polysulfide reactions. |
| format | Preprint |
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arxiv_https___arxiv_org_abs_2601_04952 |
| institution | arXiv |
| publishDate | 2026 |
| record_format | arxiv |
| spellingShingle | Goldene monolayer as a highly effective catalyst for polysulfide anchoring and conversion: A theoretical study Martins, Nicolas F. Laranjeira, José A. dos S. Huacarpuma, Bill D. A. Lima, Kleuton A. L. Ribeiro Jr, Luiz A. Sambrano, Julio R. Materials Science Mesoscale and Nanoscale Physics 00-XX I.2; J.6 We use first-principles density functional theory to investigate how lithium sulfide and polysulfide clusters (Li2S, Li2S2, Li2S4, Li2S6, Li2S8, and S8) bind to Goldene, a new two-dimensional gold allotrope. All Li-S species exhibit robust binding to Goldene. The adsorption energies range from -4.29 to -1.90 eV. S8 that is alone interacts much less strongly. Charge density difference and Bader analyses indicate that substantial charge is transferred to the substrate, with a maximum 0.92 e for Li-rich clusters. This transfer induces polarization at the interface and shifts the work function to 5.30-5.52 eV. Projected density-of-states calculations indicate that Au-d and S-p states strongly mix near the Fermi level. This hybridization indicates that the electronic coupling is strong. Based on these results, the reaction free-energy profile for the stepwise conversion of S8 to Li2S on Goldene is thermodynamically favorable. The overall stabilization is -3.64 eV, and the rate-determining barrier for the Li2S2 -> Li2S step is 0.47 eV. This shows that Goldene is an effective surface for anchoring and mediating lithium polysulfide reactions. |
| title | Goldene monolayer as a highly effective catalyst for polysulfide anchoring and conversion: A theoretical study |
| topic | Materials Science Mesoscale and Nanoscale Physics 00-XX I.2; J.6 |
| url | https://arxiv.org/abs/2601.04952 |