Fig. 5: Study on the reaction mechanism of CO2 hydrogenation to CH3OH over Mo3S4@NaZSM-5.
From: COx hydrogenation to methanol and other hydrocarbons under mild conditions with Mo3S4@ZSM-5
a Free energy diagram of CO2 hydrogenation to CH3OH over Mo3S4@NaZSM-5 catalyst and kinetic energy barrier (Eb) of the key rate-determining step; b Possible intermediates for CO2 hydrogenation to CH3OH over Mo3S4@NaZSM-5; c Potential energy surface of *CO2 dissociation to *CO and hydrogenation to *COOH and *HCOOH over Mo3S4@NaZSM-5 catalyst; d Operando FT-IR spectra of Mo3S4@NaZSM-5 catalyst during the hydrogenation of CO2 under the reaction conditions (CO2/3H2, 4 MPa, 180 °C); e FT-IR spectrums of CO2 dissociation and after CO2 was switched to H2 at room temperature, 4 MPa by introducing feed gas into the chamber with a Mo3S4@NaZSM-5 catalyst disk mounted; The structural diagrams of intermediates and transition states (TS) for every step of reaction are shown in the inset. Color legend: Si (purple), Al (green), O (red), Mo (Cyan), S (yellow), and H (white).
