中国能源格局的特点是“富煤缺油少气”，煤制天然气不仅可以实现煤炭资源的清洁利用，而且可以满足我国对天然气的快速增长的需求。合成气甲烷化是煤制天然气的关键过程，甲烷化催化剂则是该技术的关键。而催化剂微观形貌和载体间及载体内的传质扩散对合成气制甲烷反应的转化率和选择性的影响目前还没有明确的认知。因此，在已有合成气甲烷化Ni基SiO2分子筛催化剂的研究基础上，本项目拟研究不同制备方法对催化剂形貌的影响，并建立催化剂微观形貌与催化性能之间的关系。同时通过量子力学结合分子力学模拟对实验中难以明确观察到的活性组分Ni微观形貌形成机制进行研究分析。并选用分子力学方法模拟分子筛催化剂内各物质的传质，及其传质对分子筛上各物质的吸脱附竞争关系的影响，并结合实验考察这对反应选择性和催化剂积碳行为的影响，以期建立合成气甲烷化中催化剂上的介尺度行为的数学模型，为介孔SiO2材料在催化剂载体中的应用提供理论基础。

Basic energy landscape of China is characterized by “rich in coal, poor in oil and natural gas”. Coal to Synthetic Natural Gas can not only realize the clean use of coal resources, but also meet the constant demand for natural gas in China. Syngas methanation is one of the key processes and the development of methanation catalyst is the key of this technique. It is not yet clear about the interaction between microstructure of catalyst, mass transfer and CO conversion/product selectivity of syngas methanation. On the basis of present research on syngas methanation catalyst- nickel based SiO2 molecular sieve, this application tries to research the influence of additive on the microstructure of Ni and the formation mechanism of catalyst morphology through quantum and molecular mechanics. The diffusion behavior of the reactants, intermediates and products in the reaction process and the effect of diffusion on the competition of their adsorption and desorption will be simulated by molecular mechanics. We will also investigate the influence of the above factors on the product selectivity and coking behavior combined with experiments in order to establish a mathematical model on the meso-scale. This will provide a theoretical basis for the application of SiO2 molecular sieve in catalysis.