Fig. 3 | Communications Chemistry

Fig. 3

From: Revealing salt-expedited reduction mechanism for hollow silicon microsphere formation in bi-functional halide melts

Fig. 3The alternative text for this image may have been generated using AI.

Reaction mechanism of salt-expedited Si reduction. a Reaction coordinate of two reaction mechanisms (i.e., path a and path b). b Optimized configurations of the reaction states of each mechanism: IS for initial state of adsorbed Al–AlCl3 complex on the SiO2 surface, IM1–IM3 for reaction intermediates, and FS for final state, where a Si–Si bond and AlOCl are formed. The numbers in a represent the relative energies of each state based on that of the IS. For the clear view, hydrogen atoms in kaolinite are omitted and bottom layers of kaolinite are presented by line model. The others are shown in ball-and-stick model. Color scheme is the same as Fig. 1b

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