First-principles study of transition metal (Ti, Nb)-doped NaAlH4

被引：7

作者：

Yu, Suye ^{[1
]}

Ju, Xin ^{[1
]}

Wan, Chubin ^{[1
]}

Li, Shina ^{[2
]}

机构：

[1] Univ Sci & Technol Beijing, Dept Phys, Beijing 100083, Peoples R China

[2] Shanxi Univ, Inst Theoret Phys, Taiyuan 030006, Shanxi, Peoples R China

来源：

INTERNATIONAL JOURNAL OF HYDROGEN ENERGY | 2016年 / 41卷 / 05期

关键词：

First-principles calculations; Ti- and Nb-doped NaAlH4; Hydrogen storage; NbAl(2)H10-Al2H6 complex; Al2H6; unit; GENERALIZED GRADIENT APPROXIMATION; DEHYDROGENATION PROPERTIES; HYDROGEN INTERACTION; ALUMINUM HYDRIDES; SURFACE; TI; DIFFRACTION; KINETICS; TITANIUM; EXCHANGE;

D O I：

10.1016/j.ijhydene.2015.12.091

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：

First-principles calculations were carried out to clarify the effect of Ti and Nb dopants on the structure, energetics, and electronic properties of NaAlH4 in bulk and surface. Our calculations revealed that Ti preferred to substitute for the AlH site of AlH4 unit, whereas Nb preferred to substitute for the Al atom in bulk. Structural analysis showed that the structure of Nb-doped NaAlH4 bulk was looser than Ti-doped NaAlH4 bulk. The analysis of density of states illustrated that Ti interacted with Al atoms in covalent bonds, whereas Nb interacted with Al atoms mainly in weak ionic bonds in Ti- and Nb-doped NaAlH4 bulk. Thus, the diffusion of hydrogen atoms and AlHx units was more favorable in Nb-doped bulk than in Ti-doped bulk. The location of Nb atom in the NaAlH4 (001) surface was investigated, and an active NbAl2H10-Al2H6 complex was observed. The results of hydrogen removal energies of the complex indicated that the removal of H atoms, especially the H atoms in the Al2H6 unit, was much simpler than in pure NaAlH4. Copyright (C) 2015, Hydrogen Energy Publications, LLC. Published by Elsevier Ltd. All rights reserved.

引用

页码：3517 / 3526

页数：10

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