Zheng, Q. et al. An endogenous prompting mechanism for sulfur conversions via coupling with polysulfides in Li−S batteries. Angew. Chem. Int. Ed. 62, e202308726 (2023).
Zeng, Q. et al. A redox-active metal–organic framework mediator enables enhanced polysulfide confinement and streamlined reaction pathways in lithium–sulfur batteries. Energy Environ. Sci. 18, 1343–1353 (2025).
Lv, X. et al. Enhancement of overall kinetics by Se−Br chemistry in rechargeable Li−S batteries. Angew. Chem. Int. Ed. 63, e202405880 (2024).
Guo, W. et al. Artificial dual solid-electrolyte interfaces based on in situ organothiol transformation in lithium sulfur battery. Nat. Commun. 12, 3031 (2021).
Zhao, M. et al. Redox comediation with organopolysulfides in working lithium-sulfur batteries. Chem. 6, 3297–3311 (2020).
Zhao, C.-X. et al. Analytical noncovalent electrochemistry for battery engineering. Nat. Chem. Eng. 1, 251–260 (2024).
Lian, J., Guo, W. & Fu, Y. Isomeric organodithiol additives for improving interfacial chemistry in rechargeable Li–S batteries. J. Am. Chem. Soc. 143, 11063–11071 (2021).
Liu, Y. et al. Surface-localized phase mediation accelerates quasi-solid-state reaction kinetics in sulfur batteries. Nat. Chem. 17, 614–623 (2025).
Jiang, C. et al. In situ synthesis of organopolysulfides enabling spatial and kinetic co-mediation of sulfur chemistry. ACS Nano 16, 9163–9171 (2022).
Larcher, D. & Tarascon, J. M. Towards greener and more sustainable batteries for electrical energy storage. Nat. Chem. 7, 19–29 (2015).
Zhang, M. et al. Pushing the limit of 3D transition metal-based layered oxides that use both cation and anion redox for energy storage. Nat. Rev. Mater. 7, 522–540 (2022).
Chen, Z. & Zhi, C. Chalcogens for high-energy batteries. Nat. Rev. Mater. 10, 268–284 (2025).
Zhou, G., Chen, H. & Cui, Y. Formulating energy density for designing practical lithium–sulfur batteries. Nat. Energy 7, 312–319 (2022).
Zhou, S. et al. Visualizing interfacial collective reaction behaviour of Li–S batteries. Nature 621, 75–81 (2023).
Liu, R. et al. Establishing reaction networks in the 16-electron sulfur reduction reaction. Nature 626, 98–104 (2024).
Zhao, C. et al. A high-energy and long-cycling lithium–sulfur pouch cell via a macroporous catalytic cathode with double-end binding sites. Nat. Nanotechnol. 16, 166–173 (2021).
Li, Z. et al. Lithiated metallic molybdenum disulfide nanosheets for high-performance lithium–sulfur batteries. Nat. Energy 8, 84–93 (2023).
Gao, R. et al. Regulating polysulfide redox kinetics on a self-healing electrode for high-performance flexible lithium-sulfur batteries. Adv. Funct. Mater. 32, 2110313 (2022).
Han, Z. et al. Machine-learning-assisted design of a binary descriptor to decipher electronic and structural effects on sulfur reduction kinetics. Nat. Catal. 6, 1073–1086 (2023).
Hua, W. et al. Optimizing the p charge of S in p-block metal sulfides for sulfur reduction electrocatalysis. Nat. Catal. 6, 174–184 (2023).
Han, Z. et al. Catalytic effect in Li-S batteries: from band theory to practical application. Mater. Today 57, 84–120 (2022).
Shen, Z. et al. Cation-doped ZnS catalysts for polysulfide conversion in lithium–sulfur batteries. Nat. Catal. 5, 555–563 (2022).
Gao, R. et al. Unraveling the coupling effect between cathode and anode toward practical lithium–sulfur batteries. Adv. Mater. 36, 2303610 (2024).
Sun, J., Zhang, K., Fu, Y. & Guo, W. Benzoselenol as an organic electrolyte additive in Li-S battery. Nano Res. 16, 3814–3822 (2023).
Fan, Q., Si, Y., Zhu, F., Guo, W. & Fu, Y. Activation of bulk Li2S as cathode material for lithium-sulfur batteries through organochalcogenide-based redox mediation chemistry. Angew. Chem. Int. Ed. 62, e202306705 (2023).
Wang, Y., Gan, L., Chen, H., Dong, S. & Wang, J. Structure and identity of 4,4′-thiobisbenzenethiol self-assembled monolayers. J. Phys. Chem. B 110, 20418–20425 (2006).
Xing, H. et al. Long-life, high-rate rechargeable lithium batteries based on soluble bis(2-pyrimidyl) disulfide cathode. Angew. Chem. Int. Ed. 62, e202308561 (2023).
Zhang, S. et al. Tackling realistic Li+ flux for high-energy lithium metal batteries. Nat. Commun. 13, 5431 (2022).
Zhang, B. et al. Separator engineering based on Cl-terminated MXene Ink: enhancing Li+ diffusion kinetics with a highly stable double-halide solid electrolyte interphase. ACS Nano 17, 22755–22765 (2023).
Kwan, E. E., Zeng, Y., Besser, H. A. & Jacobsen, E. N. Concerted nucleophilic aromatic substitutions. Nat. Chem. 10, 917–923 (2018).
Soni, R. et al. Lithium-sulfur battery diagnostics through distribution of relaxation times analysis. Energy Storage Mater. 51, 97–107 (2022).
Lu, Y., Zhao, C.-Z., Huang, J.-Q. & Zhang, Q. The timescale identification decoupling complicated kinetic processes in lithium batteries. Joule 6, 1172–1198 (2022).
Frisch, M. J. et al. Gaussian 16, Revision A.03 (Gaussian, Inc., 2016).
Becke, A. D. Density-functional thermochemistry. III. The role of exact exchange. J. Chem. Phys. 98, 5648–5652 (1993).
Lee, C., Yang, W. & Parr, R. G. Development of the Colle–Salvetti correlation-energy formula into a functional of the electron density. Phys. Rev. B 37, 785–789 (1988).
Krishnan, R., Binkley, J. S., Seeger, R. & Pople, J. A. Self-consistent molecular orbital methods. XX. A basis set for correlated wave functions. J. Chem. Phys. 72, 650–654 (1980).
Tomasi, J., Mennucci, B. & Cammi, R. Quantum mechanical continuum solvation models. Chem. Rev. 105, 2999–3094 (2005).
Matsuda, Y., Morita, M. & Yamashita, T. Conductivity of the LiBF4/mixed ether electrolytes for secondary lithium cells. J. Electrochem. Soc. 131, 2821–2827 (1984).
Schlegel, H. B. Optimization of equilibrium geometries and transition structures. J. Comput. Chem. 3, 214–218 (1982).
Fukui, K. The path of chemical reactions—the IRC approach. Acc. Chem. Res. 14, 363–368 (1981).
Zhao, Y. & Truhlar, D. G. The M06 suite of density functionals for main-group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other functionals. Theor. Chem. Acc. 120, 215–241 (2008).
Boys, S. F. & Bernardi, F. The calculation of small molecular interactions by the differences of separate total energies. Some procedures with reduced errors. Mol. Phys. 19, 553–566 (1970).
Hohenberg, P. & Kohn, W. Inhomogeneous electron gas. Phys. Rev. 136, B864–B871 (1964).
Kohn, W. & Sham, L. J. Self-consistent equations including exchange and correlation effects. Phys. Rev. 140, A1133–A1138 (1965).
Feng, S. et al. An electrocatalytic model of the sulfur reduction reaction in lithium–sulfur batteries. Angew. Chem. Int. Ed. 61, e202211448 (2022).
Perdew, J. P., Burke, K. & Ernzerhof, M. Generalized gradient approximation made simple. Phys. Rev. Lett. 77, 3865–3868 (1996).
Blöchl, P. E. Projector augmented-wave method. Phys. Rev. B 50, 17953–17979 (1994).
Kresse, G. & Joubert, D. From ultrasoft pseudopotentials to the projector augmented-wave method. Phys. Rev. B 59, 1758–1775 (1999).
Wang, V., Xu, N., Liu, J.-C., Tang, G. & Geng, W.-T. VASPKIT: a user-friendly interface facilitating high-throughput computing and analysis using VASP code. Comput. Phys. Commun. 267, 108033 (2021).
Grimme, S., Ehrlich, S. & Goerigk, L. Effect of the damping function in dispersion corrected density functional theory. J. Comput. Chem. 32, 1456–1465 (2011).
Grimme, S., Antony, J., Ehrlich, S. & Krieg, H. A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H–Pu. J. Chem. Phys. 132, 154104 (2010).
Hutter, J., Iannuzzi, M., Schiffmann, F. & VandeVondele, J. CP2K: atomistic simulations of condensed matter systems. WIREs Comput. Mol. Sci. 4, 15–25 (2014).
Kühne, T. D. et al. CP2K: an electronic structure and molecular dynamics software package—Quickstep: efficient and accurate electronic structure calculations. J. Chem. Phys. 152, 194103 (2020).
Born, M. & Oppenheimer, R. Zur Quantentheorie der Molekeln. Ann. Phys. 389, 457–484 (1927).
VandeVondele, J. et al. Quickstep: fast and accurate density functional calculations using a mixed Gaussian and plane waves approach. Comput. Phys. Commun. 167, 103–128 (2005).
VandeVondele, J. & Hutter, J. Gaussian basis sets for accurate calculations on molecular systems in gas and condensed phases. J. Chem. Phys. 127, 114105 (2007).
Hartwigsen, C., Goedecker, S. & Hutter, J. Relativistic separable dual-space Gaussian pseudopotentials from H to Rn. Phys. Rev. B 58, 3641–3662 (1998).
VandeVondele, J. & Hutter, J. An efficient orbital transformation method for electronic structure calculations. J. Chem. Phys. 118, 4365–4369 (2003).
Bussi, G., Donadio, D. & Parrinello, M. Canonical sampling through velocity rescaling. J. Chem. Phys. 126, 014101 (2007).
Laio, A. & Parrinello, M. Escaping free-energy minima. Proc. Natl Acad. Sci. USA 99, 12562–12566 (2002).
Barducci, A., Bussi, G. & Parrinello, M. Well-tempered metadynamics: a smoothly converging and tunable free-energy method. Phys. Rev. Lett. 100, 020603 (2008).
Schneider, T. & Stoll, E. Molecular-dynamics study of a three-dimensional one-component model for distortive phase transitions. Phys. Rev. B 17, 1302–1322 (1978).
