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Liquid Sulfur Impregnation of Microporous Carbon Accelerated by Nanoscale Interfacial Effects

pmid: 28290694
Impregnation of porous carbon matrices with liquid sulfur has been exploited to fabricate composite cathodes for lithium-sulfur batteries, aimed at confining soluble sulfur species near conducting carbon to prevent both loss of active material into the electrolyte and parasitic reactions at the lithium metal anode. Here, through extensive computer simulations, we uncover the strongly favorable interfacial free energy between liquid sulfur and graphitic surfaces that underlies this phenomenon. Previously unexplored curvature-dependent enhancements are shown to favor the filling of smaller pores first and effect a quasi-liquid sulfur phase in microporous domains (diameters <2 nm) that persists ∼30° below the expected freezing point. Evidence of interfacial sulfur on carbon is shown to be a 0.3 eV red shift in the simulated and measured interfacial X-ray absorption spectra. Our results elucidate the critical morphology and thermodynamic properties necessary for future cathode design and highlight the importance of molecular-scale details in defining emergent properties of functional nanoscale interfaces.
- University of California System United States
- Lawrence Berkeley National Laboratory United States
- University of California, Berkeley United States
- Lawrence Berkeley National Laboratory United States
spectroscopy, Battery, Physical Chemistry, Engineering, Affordable and Clean Energy, computer simulation, Nanoscience & Nanotechnology, energy storage, 600, Materials Engineering, nanoscale, [CHIM.MATE]Chemical Sciences/Material chemistry, 541, free energy, molecular dynamics, [CHIM.POLY]Chemical Sciences/Polymers, sulfur, Chemical Sciences, Physical Sciences, entropy
spectroscopy, Battery, Physical Chemistry, Engineering, Affordable and Clean Energy, computer simulation, Nanoscience & Nanotechnology, energy storage, 600, Materials Engineering, nanoscale, [CHIM.MATE]Chemical Sciences/Material chemistry, 541, free energy, molecular dynamics, [CHIM.POLY]Chemical Sciences/Polymers, sulfur, Chemical Sciences, Physical Sciences, entropy
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