铂基二元合金团簇磁性和催化特性的第一性原理研究

项目名称： 铂基二元合金团簇磁性和催化特性的第一性原理研究

项目编号： No.11304030

项目类型： 青年科学基金项目

立项/批准年度： 2014

项目学科： 数理科学和化学

项目作者： 苏艳

作者单位： 大连理工大学

项目金额： 25万元

中文摘要： 过渡金属、稀土金属元素等掺杂到Pt团簇体系，可形成各类具有奇异结构和独特物理化学性质的Pt基合金团簇，用于超高密度存储的磁性功能材料和巨磁电阻多层膜材料等。另外， Pt基合金团簇因其催化性能好、选择性高等，在燃料电池电极催化剂、石油化工中的催化重整、以及各种精细化学品的合成等方面有极高的潜在应用价值。因此，从原子分子水平上加深对Pt基合金团簇结构和物性的理解具有非常重要的意义。我们将基于第一性原理的遗传算法全局优化方案搜索Pt基合金团簇的稳定结构，分析团簇的成键情况和生长模式；探讨团簇的电子性质与磁性随尺寸、组分的演化规律，寻找具有特异磁性的合金团簇作为新型纳米磁性材料；研究团簇表面的分子吸附，模拟团簇表面的化学反应过程，设计基于合金团簇的高效催化剂。通过系统研究，加深对Pt基合金团簇物性调控规律的认识，也为其他合金团簇的理论设计与技术应用提供参考。

中文关键词： 团簇；磁性；催化；遗传算法；第一性原理

英文摘要： When the platinum-based clusters were doped with transition metals or rare-earth metals, they will form various Pt-based nanoalloys with unique geometries and physical and chemical properties. These new clusters can be used as high density storage of magnetic functional materials and giant magnetoresistance multilayer materials. In addition, Pt-based nanoalloy clusters have promising applications as electrode catalyst in fuel cell, for catalytic reforming in petrochemical industry and synthesis of fine chemicals. Thus, it is of great importance to understand the structures and physical and chemical properties of Pt-based nanoalloy clusters at the atomic and molecular level. We will search the ground-state geometries of Pt-based nanoalloy clusters using the genetic algorithm combined with first-principle calculations and analyze the bonding and growth patterns of these clusters. Then we will discuss the evolution rules of electronic properties with the size and composition, searching for some nanoalloy clusters with unique magnetism to use as new nano-magnetic materials. Finally, the adsorption of molecules and simulate the chemical reaction process on the cluster surface will be studied to design some new kinds of efficient catalysts based on the nanoalloys. With the systematic research, we will provide a deeper

英文关键词： Cluster；Magnetism；Catalysis；Genetic Algorithm；First-Principles Calculation