关于M13Pt42(M=Al,Ga,In,Mg,Ca,Sr)电子特性的第一性原理研究
First Principles Calculations of Electronic Properties on M13Pt42 (M=Al, Ga, In, Mg, Ca, Sr)
本文采用第一性原理的方法对M13Pt42（M=Al，Ga，In，Mg，Ca，Sr）正二十面体纳米材料的物理特性及电子特性进行了研究。M13Pt42由内核M13和外壳Pt42构成，其中M13并非传统的过渡金属。研究结果表明，从核壳作用能以及溶解势来看，Mg13Pt42, Al13Pt42和Ga13Pt42作为燃料电池的催化剂拥有较好的稳定性。从它们的态密度以及电荷密度的来分析，III族元素与Pt壳是通过p-d轨道耦合的方式相互作用的，而II族元素是通过d-d轨道耦合的方式相互作用的。另外，O原子在材料上的吸附能与材料表面Pt原子得到的电荷有密切关系。
he structural and electronic properties of the M13Pt42 (M=Al, Ga, In, Mg, Ca, Sr) clusters, in which the core-shell icosahedral M13 substructures are non-transition metal (TM) elements, are investigated by using first-principles method. Our calculations show that Mg13Pt42, Al13Pt42, Ga13Pt42 acted as oxygen reduction reaction (ORR) catalysts is stable while considering both the core-shell interaction energy (Ecs) and the potential energy (Udiss). By analyzing the Partial Density of State (PDOS), we find that it is more favorable to form p-d hybridization than to form d-d hybridization when p-block element cores interact with Pt shell. The absorption energies of O atom show that the adsorption energy of surface is closely related to the charge that the surface gains. Our work may find out new Pt-alloy catalysts for enhancing the ORR activity.
阮承吉、韩利红、芦鹏飞、陈曦、张春芳、李学超、管鹏飞
物理学化学金属元素无机化合物化学工业
铂团簇键长局域态密度d带中心
Platinum clustersbond lengthpartial density of statesd-band center
阮承吉,韩利红,芦鹏飞,陈曦,张春芳,李学超,管鹏飞.关于M13Pt42(M=Al,Ga,In,Mg,Ca,Sr)电子特性的第一性原理研究[EB/OL].(2016-12-27)[2025-08-02].http://www.paper.edu.cn/releasepaper/content/201612-533.点此复制
评论