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To explore the potential of molecular gas treatment of freshly cut lithiumfoils in non-electrolyte based passivation of high energy-density Li anodes,density functional theory (DFT) has been used to study the decomposition ofmolecular gases on metallic lithium surfaces. By combining DFT geometryoptimization and Molecular Dynamics, the effects of atmospheric (N2, O2, CO2)and hazardous (F2, SO2) gas decomposition on Li(bcc) (100), (110), and (111)surfaces on relative surface energies, work functions, and emerging electronicand elastic properties are investigated. The simulations suggest that exposureto different molecular gases can be used to induce and control reconstructionsof the metal Li surface and substantial changes (up to over 1 eV) in the workfunction of the passivated system. Contrary to the other considered gases,which form metallic adlayers, SO2 treatment emerges as the most effective increating an insulating passivation layer for dosages <= 1 mono-layer. Thesubstantial Li->adsorbate charge transfer and adlayer relaxation produce markedelastic stiffening of the interface, with the smallest change shown bynitrogen-treated adlayers.

Density Functional Theory screening of gas-treatment strategies for stabilization of high energy-density lithium metal anodes