Re-Ni纳米团簇生长机制的解析

从原子层次上定量地掌握吸附原子在纳米团簇表面的扩散和生长的动力学过程，能真正实现人为控制纳米材料的结构，是材料设计的重要发展方向。目前，对纳米团簇结构的研究主要采用静态的方法，采用这些方法得到的纳米团簇结构同实验结果相比有较大的差别。而从吸附原子扩散动力学方法入手研究纳米团簇的结构可以全面、动态地研究生长条件对结构的影响，模拟过程也将更接近纳米团簇的实际生长过程。本项目拟以Re-Ni核壳结构纳米团簇作为研究对象，构建并优化原子间的相互作用势，探讨Re吸附原子在Ni团簇上的扩散生长行为，揭示纳米团簇的结构随生长条件（如基体的形状、大小和温度等）变化的规律及其微观演变机制，为设计Re包被在Ni团簇表面的具有核壳结构的催化剂颗粒提供理论指导，节约稀缺资源Re的用量，降低成本，进一步拓展Re的应用空间。

A quantitative study of the diffusion and growth on nanoparticles from the atomic level is essential to control artificial cluster configuration, which is focusing on the development direction of material design. At present, the research on the structure of the nanoparticles is mainly with a static method. The nanoparticle structure is obtained by this method is different from that is observed in experiment. To study the structure of nanoparticles, the diffusion process of adatom is considered at first. The effect of growth conditions on the structure will be studied comprehensively, and the simulation process will also be more close to the actual growth process of nanoparticles. In the project, the interaction potential between atoms of Re-Ni has been built and optimized, the diffusion and growth process of Re adatoms on Ni clusters and the laws of the structure of bimetallic clusters varying with growth conditions (such as configuration, size and temperature of substrate) have also been discussed. To provide theoretical guidance for the design of the catalyst particles with core-shell structures which are metal Re surrounding with a thin shell of metal Ni. This can save scarce resources Re, cut the cost, further expand the application of Re space.