Abstract The microkinetic modeling of hydrogenation of acetylene following a sequential hydrogenation mechanism was carried out based on density functional theory(DFT) results from other researchers. All the modeling results showed that the kinetic behavior of acetylene hydrogenation had some common characteristics. The kinetic parameters from the DFT results were adjusted according to the kinetic data obtained from the experiments over the Pd/α-Al2O3 catalyst. It was found that the microkinetic modeling results fitted well to the experimental results after adjustment within 0.1 eV, which indicated that DFT results could be a good resource for practical reaction kinetic modeling. Some key information for macrokinetic model building, rate determine steps and surface coverage were obtained from the microkinetic modeling using the optimized parameters under the industrial operation conditions.
