非晶态合金Fe-B-P催化活性和磁性的理论研究  

Theoretical Study on Catalytic Activity and Magnetic Property of Amorphous Alloy Fe-B-P

作　　者：郭景雪[1] 方志刚[1] 胡红智[1] 

机构地区：[1]鞍山科技大学化学工程学院应用化学系,辽宁鞍山114044

出　　处：《化学世界》2006年第6期331-334,共4页Chemical World

基　　金：鞍山科技大学科学研究计划资助(2003001)

摘　　要：采用原子簇方法,对倍受关注的Fe基非晶态合金Fe-B-P的催化活性和磁性进行研究.通过合理设计可调Fe含量的系列原子簇FenBP（n=1～4）可能构型三十余种,利用密度泛函理论（DFT）分别在单、三重态下进行优化计算.在不同多重度下,对所确定的原子簇FenBP（n=1～4）最稳定构型的几何结构、能量、能隙差、费米能级和d轨道布局数进行分析,结果表明：多重度对原子簇FenBP（n=1～4）几何构型影响较大;三重态比单重态稳定且催化加氢活性较好,其中三重态的Fe3BP活性最好;单重态的磁矩明显低于三重态,其中单重态的Fe4BP磁矩最小,表现出软磁性.Amorphous alloy Fe-B-P is a kind of novel and promising catalytic and magnetic materials. More than 30 clusters models Fen BP（ n = 1 - 4） were designed and studied by density functional theory（DFT） to get an insight into the related properties of amorphous alloy Fe-B-P. From the optimized data of the most stable clusters, such as geometries, energies, Fermi levels and populations,it was found that the geometries of clusters Fen BP changed obviously by altering the multiple state. The configurations in triplet state were more stable than the ones in the single state. The catalytic activity of configurations in triplet state was higher than that of configurations in the single state. The best catalytic activity appeared in cluster Fez BP with triplet state. The magnetic moments of configurations in single state were lower than those of the configurations in the triplet state. The lowest magnetiC： moment appeared in cluster Fe4 BP, which displayed soft magnetic properties.

关 键 词：非晶态合金 Fe-B-P 催化活性 磁性 

分 类 号：O641.1[理学—物理化学]