First-principles study of decomposition mechanisms of Mg(BH4)2·2NH3 and LiMg(BH4)3·2NH3

9Citations
Citations of this article
3Readers
Mendeley users who have this article in their library.

Abstract

The decomposition mechanisms of Mg(BH4)2·2NH3 and LiMg(BH4)3·2NH3 were studied by using density functional theory calculations. Compared to that of Mg(BH4)2·2NH3, the incorporation of LiBH4 with the formation of LiMg(BH4)3·2NH3 slightly increased Bader charges of B atoms, meanwhile it decreased Bader charges of N atoms. Mg(BH4)2·2NH3 shows a low ammonia vacancy diffusion barrier, but relatively high ammonia vacancy formation energy, which lead to a low concentration of NH3 vacancies and limit NH3 transportation. In contrast to that of Mg(BH4)2·2NH3, LiMg(BH4)3·2NH3 has a relatively high ammonia vacancy formation energy and diffusion barrier, which suppresses ammonia release. The incorporation of LiBH4 and Mg(BH4)2·2NH3 does not decrease but increases the hydrogen formation barrier of LiMg(BH4)3·2NH3, resulting in a slight increase in the dehydrogenation peak temperature, consistent with experimental results.

Cite

CITATION STYLE

APA

Chen, X., Li, R., Xia, G., He, H., Zhang, X., Zou, W., & Yu, X. (2017). First-principles study of decomposition mechanisms of Mg(BH4)2·2NH3 and LiMg(BH4)3·2NH3. RSC Advances, 7(49), 31027–31032. https://doi.org/10.1039/c7ra05322c

Register to see more suggestions

Mendeley helps you to discover research relevant for your work.

Already have an account?

Save time finding and organizing research with Mendeley

Sign up for free