First-principles study on the synergistic effects of Ti and F co-doping on the structure and dehydrogenation properties of NaBH4

被引：9

作者：

Huang, Shiping ^{[1
]}

Liu, Chuan ^{[1
]}

Li, Jia ^{[1
]}

Wang, Peng ^{[2
]}

Tian, Huiping ^{[2
]}

机构：

[1] Beijing Univ Chem Technol, State Key Lab Organ Inorgan Composites, Beijing 100029, Peoples R China

[2] SINOPEC, Res Inst Petr Proc, Beijing 100083, Peoples R China

来源：

INTERNATIONAL JOURNAL OF HYDROGEN ENERGY | 2014年 / 39卷 / 25期

基金：

中国国家自然科学基金;

关键词：

Co-doped NaBH4; Density functional theory; Hydrogen desorption energy; Dehydrogenation reaction; HYDROGEN STORAGE; DECOMPOSITION; HYDROLYSIS;

D O I：

10.1016/j.ijhydene.2014.02.107

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：

The synergistic effects of Ti and F co-doping on the structure and dehydrogenation properties of NaBH4 are investigated by using density functional theory calculations. The results show that Ti is more likely to substitute Na, while F tends to replace the H in the BH4 unit. It is found that Ti and F co-doped NaBH4 systems are more stable than Ti-doped NaBH4 system. The results of hydrogen desorption energies imply that the co-doped Ti and F decrease the strength of B H bonds. In addition, the hydrogen desorption energies decrease as increasing the concentration of F atoms. The dehydrogenation reaction of Ti and F co-doped NaBH4 is more likely to form TiB2, B, NaF, and H-2. Copyright (C) 2014, Hydrogen Energy Publications, LLC. Published by Elsevier Ltd. All rights reserved.

引用

页码：13512 / 13518

页数：7

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