Fig. 1: The adsorption configurations and charge transfers of LiPSs adsorbed on Ti2CF2. | npj Computational Materials

Fig. 1: The adsorption configurations and charge transfers of LiPSs adsorbed on Ti2CF2.

From: Revisiting the anchoring behavior in lithium-sulfur batteries: many-body effect on the suppression of shuttle effect

Fig. 1

a Side views of the most stable configurations of Li2Sn (n = 1, 2, 4, 6, 8) anchoring on Ti2CF2. The shortest length of Li–S bond is also labeled. b Charge transfers between LiPSs and Ti2CF2. Here, red (green) is the spatial regions gain (loss) in charge. In all configurations LiPSs lose charge and Ti2CF2 obtain charge. The value of charge transfer is labeled. The purple, gray, sky blue, yellow, and green spheres represent the Ti, C, F, S, and Li atoms, respectively.

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