Structural stability, dihydrogen bonding, and pressure-induced polymorphic transformations in hydrazine borane
Hydrazine borane (N2H4BH3) has attracted considerable interest as a promising solid-state
hydrogen storage material owing to its high hydrogen content and easy preparation. In this …
hydrogen storage material owing to its high hydrogen content and easy preparation. In this …
[HTML][HTML] Unexpected Enhanced acidity of Diborane-Nitrogen Base complexes
The effect that borane and diborane have on the structure and acidity of various N-bases
was analyzed using G4 ab-initio calculations. Although diborane is expected to be a …
was analyzed using G4 ab-initio calculations. Although diborane is expected to be a …
[HTML][HTML] High-pressure study of hydrogen storage material ethylenediamine bisborane from first-principle calculations
W Wang, Q Liu, Z Liu - Journal of Materials Research and Technology, 2022 - Elsevier
Ethylenediamine bisborane (EDAB), as a hydrogen storage material, is one of the most
promising possible candidates. This work reports the effects of pressure on the structural …
promising possible candidates. This work reports the effects of pressure on the structural …
A synergistic effect of NH3BH3 and H2 on their pressurization metallization: An Ab initio molecular dynamics study
YY Huang, LX Ji, ZH He, GF Ji - Computational Materials Science, 2023 - Elsevier
Abstract Ammonia borane (NH 3 BH 3, AB), as a typical hydrogen-rich compound, is
expected to be a promising hydrogen source for low-pressure metallization materials …
expected to be a promising hydrogen source for low-pressure metallization materials …
Enhanced Effect of an External Electric Field on NH3BH3 Dehydrogenation: an AIMD Study for Thermolysis
YY Huang, LX Ji, ZH He, GF Ji - ACS omega, 2022 - ACS Publications
How to improve the dehydrogenation properties of ammonia borane (AB, NH3BH3) is
always a challenge for its practical application in hydrogen storage. In this study, we reveal …
always a challenge for its practical application in hydrogen storage. In this study, we reveal …