Analysis of Experimental Data on CO and N2O Interaction with CO2 Production Based on the Results of DFT Calculations

详细

The exchange process between carbon monoxide and nitrous oxide CO + N₂O \( \rightleftarrows \) СO₂ + N₂ resulting in СO₂ formation is studied. The methods of quantum mechanics are used to calculate transition states, vibration frequencies and reaction pathways. The direct process of oxygen atom transfer and a multiple-step process via several intermediate complexes are considered. In the framework of the transition state theory, the constants of the forward and backward reactions are calculated. A critical analysis of experimental data available in the literature is carried out based on the comparison with the results of calculations The recommended rate constants are presented in the general Arrhenius form for a wide range of temperatures: 300–2500 K.