fig1

Figure 1. An ab initio molecular dynamics simulation of C-C bond formation subsequent to the collision of DME with an SMS. (A) The two-dimensional free energy surface and minimal energy path associated with the first C-C bond formation. The images show five (meta-) stable states: (I) reactant basin, (II) approaching state, (III) activation state, (IV) product state and (V) product basin. (B) Changes in the C-O, C-C, O-H and C-H bond distances in DME and the SMS over the SSZ-13 zeolite. Reproduced with permission from ref. 33^[33]. Copyright 2021, Elsevier. DME: Dimethyl ether; SMS: surface methoxy specie.