Journal Article

FZJ-2014-03261

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Theoretical study of the reaction of LiBH4 with MgH2 in presence of carbon substrate

Chihaia, V. (Corresponding Author)FZJ* ; Munteanu, C. ; Scurtu, R. ; Palade, P.

2012
Ed. Acad. Romane Bucuresti

This record in other databases:

Abstract: In this work we design some atomic scale simulation methods as investigative tools in the study of the formation of compounds for the reversible storage of hydrogen in bulk materials. It was verified that the reaction between the LiBH 4 and MgH 2 is energetically favored for temperatures above 280 K and that this system can be used in the hydrogen storage and the fuel cell application. To identify the reaction mechanism at the interface of LiBH 4 , MgH 2 and carbon layers we did some Molecular Dynamics simulations and QM/MM calculations. The results show that the layers of ions formed at the interface with the graphite may assure the right arrangement of the atoms to start the formation of the crystals. Moreover, the presence of the hexagonal layers of graphite may play a role as a pattern template for the layers of boron atoms in the MgB 2 lattice.

---

Contributing Institute(s):

1. Jülich Supercomputing Center (JSC)

Research Program(s):

1. 411 - Computational Science and Mathematical Methods (POF2-411) (POF2-411)

Appears in the scientific report 2014

---

Database coverage:
Current Contents - Social and Behavioral Sciences ; JCR ; SCOPUS ; Science Citation Index ; Science Citation Index Expanded ; Thomson Reuters Master Journal List ; Web of Science Core Collection

---