甲烷化反应机理的蒙特卡罗模拟

MONTE CARLO SIMULATION OF METHANATION MECHANISM

甲烷化反应机理的蒙特卡罗模拟郭向云，李永旺，王琴，罗庆云，钟炳（中国科学院山西煤炭化学研究所太原０３０００１）关键词蒙特卡罗方法，模拟，甲烷化机理催化反应机理可用普通动力学模型研究，也可用蒙特卡罗（ＭＣ）模型研究。对于一些比较复杂的催化反应，其动力学...

The mechanism of methanation has been simulated by a MC simulation ap-proach,The simulation is performed on a square lattice which represents a simplified cataly-tic surface,By colliding with the surface, gas molecules H_2 or CO are adsorbed and then dis-associated into two adatoms. Each adatom can react with a reactant species which occupies anearest neigbour site and produce a corresponding surface species,such as OH,CH_n(n<4)etc..The final products,CH_4,H_2O and CO_2,desorb immediately once they are produced.From the simulation,the kinetic curve of the methanation reaction and the dependence ofCH_4 formation rate on the composition of gas phase can be obtained.The nature of some in-teresting phenomena can further be revealed by analysing these results in detail,which can-not easily be explained by experimental results.