Ab initio study of boron and aluminum hydrides nanoparticles

被引：11
作者：
Michos, F. I. [1 ]
Sgouros, A. P. [2 ]
Sigalas, M. M. [1 ]
机构：
[1] Univ Patras, Dept Mat Sci, GR-26504 Patras, Greece
[2] Natl Tech Univ Athens, Sch Chem Engn, GR-15780 Athens, Greece
来源：
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY | 2016年 / 41卷 / 44期
关键词：
Boron and aluminum hydrides; Nanoparticles; DFT calculations; GENERALIZED GRADIENT APPROXIMATION; HYDROGEN; CLUSTERS; THERMOCHEMISTRY; NANOCRYSTALS; BERYLLIUM; GEOMETRY;
D O I：
10.1016/j.ijhydene.2016.09.011
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
Using Density Functional Theory (DFT), the desorption energies of Hydrogen in Aluminum, and Boron nanoparticles (NPs) is calculated. The type of NPs studied here, were MnHm with M = Al or B, n varying from 2 up to 20 and m/n between 0 and 3. NPs combining the two atoms (Aln-xBxH3n) were also examined. These types of clusters combine the low weight of B with the low desorption energies of Al. For each NP, several different geometries were studied in order to find the one with the lowest energy. (C) 2016 Hydrogen Energy Publications LLC. Published by Elsevier Ltd. All rights reserved.
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收藏
页码：20210 / 20216
页数：7
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