Fig. 5: Reaction paths and electronic structure of catalysts. | Nature Communications

Fig. 5: Reaction paths and electronic structure of catalysts.

From: Highly efficient recycling of polyester wastes to diols using Ru and Mo dual-atom catalyst

Fig. 5

a Schematic diagram of the optimized adsorption structure of LA at the Ru-O-Mo site. (Gray: Ru, purple: Mo, red: O, blue: Ti and pink: H). The atomic coordinates of the optimized computational models are shown in Supplementary data 1. PDOS of (b) Ru 4d of Ru SA/TiO2 and Ru4Mo1/TiO2 and (c) Mo 4d of Ru4Mo1/TiO2 and Mo2/TiO2. d Proposed reaction route of PLA recycling. e Free energy diagrams of 1,2-propanediol hydrogenation to isopropanol over different catalysts.

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