Figure1

Figure 1. Scheme of model applications. (A) TS optimization, starting from a map of probable reaction network providing the reaction patterns of elementary reactions, and each reaction (taking CO dissociation as an example) is calculated by optimizing its IS, FS, and TS, where the TS is optimized by the D2S workflow; (B) Conventional and local schemes in optimizing the edge sites of the $$ \chi $$-Fe$$ _5 $$C$$ _2 $$(510) slab using a GA. Orange: Fe atoms; Grey: C atoms; Red: O atoms. TS: Transition state; IS: initial state; FS: final state; D2S: double-to-single; GA: genetic algorithm.