TY  - JOUR
AU  - Chihaia, Viorel
AU  - Munteanu, Cornel
AU  - Scurtu, Rares
AU  - Palade, Petru
TI  - Theoretical study of the reaction of LiBH4 with MgH2 in presence of carbon substrate
JO  - Revue roumaine de chimie
VL  - 57
IS  - 4-5
SN  - 0035-3930
CY  - Bucuresti
PB  - Ed. Acad. Romane
M1  - FZJ-2014-03261
SP  - 435-442
PY  - 2012
AB  - 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.
LB  - PUB:(DE-HGF)16
UR  - <Go to ISI:>//WOS:000320072000020
UR  - https://juser.fz-juelich.de/record/153772
ER  -