Fig. 6: Principal analysis of Li+ ion diffusion and sulfur electrochemistry on HE-MXene and Ti4C3 materials. | npj Computational Materials

Fig. 6: Principal analysis of Li+ ion diffusion and sulfur electrochemistry on HE-MXene and Ti4C3 materials.

From: Toward high entropy material discovery for energy applications using computational and machine learning methods

Fig. 6: Principal analysis of Li+ ion diffusion and sulfur electrochemistry on HE-MXene and Ti4C3 materials.

a, b Energy pathways for Li+ ion diffusion on HE-MXene and Ti4C3, highlighting the diffusion barriers. c Diffusion barriers for the decomposition of Li2S on HE-MXene and Ti4C3. d DFT-calculated Gibbs free energy diagram for sulfur reduction on Ti4C3 and HE-MXene. Insets show the optimized structure configurations. Reprinted with permission. Reference9 Copyright 2024, American Chemical Society.

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