The role of MgB 12 H 12 in the hydrogen desorption process of Mg (BH 4) 2
The presence of MgB12H12 has often been considered as the major obstacle for the
reversible hydrogen storage in Mg (BH4) 2. This communication provides evidence that the …
reversible hydrogen storage in Mg (BH4) 2. This communication provides evidence that the …
Mild dehydrogenation of ammonia borane complexed with aluminum borohydride
I Dovgaliuk, CS Le Duff, K Robeyns… - Chemistry of …, 2015 - ACS Publications
Ammonia borane is a promising hydrogen store. However, its dehydrogenation is stepwise,
nonreversible, and accompanied by formation of undesirable byproducts. We report on a …
nonreversible, and accompanied by formation of undesirable byproducts. We report on a …
Synthesis, structures and hydrogen storage properties of two new H-enriched compounds: Mg (BH 4) 2 (NH 3 BH 3) 2 and Mg (BH 4) 2·(NH 3) 2 (NH 3 BH 3)
The synthesis, crystal structure and dehydrogenation performances of two new H-enriched
compounds, Mg (BH4) 2 (NH3BH3) 2 and Mg (BH4) 2·(NH3) 2 (NH3BH3), are reported. Due …
compounds, Mg (BH4) 2 (NH3BH3) 2 and Mg (BH4) 2·(NH3) 2 (NH3BH3), are reported. Due …
Boron-doped hydrogenated Al3 clusters: A material for hydrogen storage
The energetic and structural stabilities of Al 3 BH 2n (n= 0–6) clusters are investigated using
ab initio calculations. Structural isomers are found using the stochastic search method to …
ab initio calculations. Structural isomers are found using the stochastic search method to …
Synthesis, structural analysis, and thermal decomposition studies of [(NH 3) 2 BH 2] B 3 H 8
Boron–nitrogen containing compounds with high hydrogen contents as represented by
ammonia borane (NH3BH3) have recently attracted intense interest for potential hydrogen …
ammonia borane (NH3BH3) have recently attracted intense interest for potential hydrogen …
Search for the global minimum structures of AlB3H2n (n = 0 − 6) clusters
The global minimum structures of AlB3H2n (n= 0–6) clusters are determined using the
stochastic search method at the B3LYP/6–31G level of theory. These initially specified …
stochastic search method at the B3LYP/6–31G level of theory. These initially specified …
Crystal structures, phase stability, and decomposition reactions in the quaternary Mg–B–N–H hydrogen storage system
Using the combination of DFT-based computational approaches and experimental
measurements, we have studied the crystal structure, phase stability, and decomposition …
measurements, we have studied the crystal structure, phase stability, and decomposition …
First-principles prediction of intermediate products in the decomposition of metal amidoboranes
The nonvolatile products remaining after the thermal decomposition of metal amidoboranes
(MAB, M= metal) are amorphous and incompletely characterized, increasing the complexity …
(MAB, M= metal) are amorphous and incompletely characterized, increasing the complexity …
Hydrogen diffusion in bulk MgB2
Y Wang, K Michel, C Wolverton - Scripta Materialia, 2016 - Elsevier
The diffusion of hydrogen in MgB 2 is crucial to the kinetics of rehydrogenation of Mg (BH 4)
2. We report a comprehensive combination of first-principles calculations and Kinetic Monte …
2. We report a comprehensive combination of first-principles calculations and Kinetic Monte …