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The promoting effect of CO2 on liquid phase oxidation of para-xylene (PX) catalyzed by transition metals/bromide was investigated in batch experiments under conditions of industrial interests such as temperature, pressure, and catalyst. On the basis of free radical chain reaction mechanism of alkyl aromatics oxidation, the kinetic model of CO2-assisted PX oxidation involving six parameters was developed...
First-principles calculations based on density functional theory (DFT) have been used to investigate the reaction mechanism of dry methane reforming on Ni(111). The most energetically favorable adsorption configurations of the species involved in this process are identified and the transition states for all the possible elementary steps are explored by the dimer method. Then, the related thermodynamic...
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