Quantum chemical molecular dynamics simulation on catalytic reaction dynamics of methanol synthesis process

The tight-binding quantum chemical molecular dynamics simulator was shown to be very effective in simulating the catalytic reaction dynamics on large catalyst model at reaction temperatures, which could not be performed by regular first-principles molecular dynamics. The CO adsorption structure on the Pd₃ cluster was presented. Comparison of some distances and atomic charges calculated by the new simulator with those obtained by the static first-principles calculation. simulator results showed good agreement. The simulator had high accuracy, similar to the first-principles calculation. After the validity of our parameterization procedure was confirmed, a quantum chemical molecular dynamics simulation of the CO adsorption on Pd surface model was carried out. Pd(lll) surface was employed as the catalyst, and the calculation was performed under three-dimensional periodic boundary condition. Vibrational frequency of CO molecule adsorbed on the Pd surface was calculated). Simulation results agreed well with the experimental results. Results of quantum chemical molecular dynamics simulation to the H₂ adsorption and the methanol synthesis reaction dynamics on the large Pd catalyst model and application of the tight-binding quantum chemical molecular dynamics simulator to the Cu/ZnO methanol synthesis catalyst were presented.