Molecular Mechanism and Microkinetic Analysis of the Reverse Water Gas Shift Reaction Heterogeneously Catalyzed by the Mo₂C MXene

The potential of the Mo2C MXene to catalyze reverse water gas shift (RWGS) reaction has been investigated by a combination density functional theory (DFT)-based calculations, atomistic thermodynamics, and microkinetic simulations. Different catalytic routes are explored including redox associative (carboxyl formate) mechanisms at high temperature which RWGS is exothermic. present study predicts that, on MXene, proceeds preferentially through formate routes, rate-limiting step being formation OH intermediate followed H2O formation, whereas carboxyl route form hindered large energy barrier. Microkinetic simulations confirm carbon monoxide (CO) under relatively mild conditions (i.e., ?400 °C 1 bar). CO not affected either total pressure or CO2/H2 ratio. However, requires temperatures ?700 pressures above 5 bar. In addition, an excess hydrogen in ratio favors formation. Shortly, confirms that emerges as heterogeneous catalyst candidate for generating feedstock can be used subsequent transformation into methanol Fischer–Tropsch process.