First-principles-based variable timestep kinetic Monte Carlo simulations were used to investigate the reaction kinetics of methanol synthesis from CO2 hydrogenation on three well-defined Cu surfaces at reaction conditions. The intrinsic kinetic parameters including adsorption energies and geometrical structures of all surface reaction intermediates were calculated using DFT method. Particularly, the dimer searching method was used to identify all the elementary steps in complex reaction network including three major reaction routes leading to methanol synthesis. The simulated apparent activation energies and reaction orders are compared with experiments. The rate-limiting step is determined by the KMC simulation results.

First-principles-based kinetic Monte Carlo simulations of methanol synthesis on copper surfaces

245th National Meeting (2013)

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