Fig. 1: Schematic diagram of catalyst synthesis and structure optimized by DFT calculations. | Nature Communications

Fig. 1: Schematic diagram of catalyst synthesis and structure optimized by DFT calculations.

From: COx hydrogenation to methanol and other hydrocarbons under mild conditions with Mo3S4@ZSM-5

Fig. 1

a Preparation of Mo3S4@NaZSM-5 (the shaded region refers to the scheme of solid exchange of MoO3 with OH groups in HZSM-5, the positions of aluminum and proton are schematically shown.); b The zigzag 10-MR(T3/T3), 8-MR(T7/T12), and δ-type 6-MR(T11/T11) Al-pair sites in the ZSM-5 framework; c Optimized structure of [Mo3S4]n+; d The optimized configuration of [Mo3S4]n+ intercalated into ZSM-5 molecular sieves containing double aluminum sites in 10-MR. Color legend: Si (purple), Al (green), O (red), Mo (Cyan), and S (yellow).

Back to article page