In this investigation, kinetics and mechanism of heterogeneous direct catalytic conversion of methane into methanol over MoO3 (010) surface was studied using computer simulation. The rate of CH3OH formation (TOF) was determined under different reaction conditions and . The presence of H2O was found essential for selective CH3OH production. According to this analysis, the TOF was increased with increasing and reaches a maximum value at 9.2 ratios. The order of reaction with respect to , and at were found and, respectively. The activation energy of the reaction was obtained . Selectivity toward CH3OH formation was determined 77% in the above temperature range. However, the selectivity for HCHO and other products (C2H6 and CO2) was obtained 22% and 1%, respectively, in this range.
