甲烷不仅是重要的能源气体，同时也可以做为生产H2和石墨烯等碳纳米材料的原料。所以甲烷的高效利用近年来受到人们的广泛关注。而CH4的活化分解是高效利用的先决条件，因此如何选择高效的催化剂并实现甲烷的定向转化是长期以来人们研究的热点。本项目将从第一性原理角度出发，研究Ni基和Cu基合金催化剂表面甲烷分解的反应机理，对比不同金属成分与不同金属比例合金催化剂上反应势能曲线变化。阐明Ni基和Cu基合金中金属成分和金属比例对催化剂活性的影响。同时我们将结合实验条件对催化剂表面甲烷分解过程中的主要中间产物进行预测，并尝试通过改变温度或者H2偏压的方法对主要中间产物和反应速率进行调控。预测出经济高效的催化剂，并提出有效提高催化剂性能的实验条件，为实验和工业生产提供理论依据。

CH4 is not only considered as an important energy gas, but also used to produce H2 and carbon nanomaterial, such as graphene. Thus, the effective usages of CH4 have attracted more attentions. The key step for fully using CH4 is its dissociation effectively. High efficient catalysts are crucial in the above mentioned reaction. In this project, the dissociation of CH4 on nickel- and copper-based bimetallic catalysts will be investigated by using first principles. We will also study the factors that influence the catalysts efficiency by comparing the changes of the potential energy curves for CH4 dissociation on different nickel- and copper-based catalysts. Besides that, the major intermediates of CH4 dissociation with experiment condition (different temperatures and H2 partial pressures) are predicted to find the key to change the major intermediates and reaction rates. Hopefully, more effective and economical bimetallic catalysts can be designed including the methods to improve the catalysts effectively, and they may provide useful guidance for both experimental study and industrial applications.