Dispersion, Rehybridization, and Pentacoordination: Keys to Understand Clustering of Boron and Aluminum Hydrides and Halides
O Mó, MM Montero-Campillo, M Yáñez… - The Journal of …, 2023 - ACS Publications
The structure, stability, and bonding characteristics of dimers and trimers involving BX3 and
AlX3 (X= H, F, Cl) in the gas phase, many of them explored for the first time, were …
AlX3 (X= H, F, Cl) in the gas phase, many of them explored for the first time, were …
A multifaceted approach to hydrogen storage
AJ Churchard, E Banach, A Borgschulte… - Physical Chemistry …, 2011 - pubs.rsc.org
The widespread adoption of hydrogen as an energy carrier could bring significant benefits,
but only if a number of currently intractable problems can be overcome. Not the least of …
but only if a number of currently intractable problems can be overcome. Not the least of …
Aluminum hydride coated single-walled carbon nanotube as a hydrogen storage medium
K Iyakutti, Y Kawazoe, M Rajarajeswari… - International Journal of …, 2009 - Elsevier
We report a first principle study on the hydrogen storage in Aluminum hydride (AlH3) coated
(5, 5) single-walled carbon nanotube (SWCNT). Our study indicates that a SWCNT coated …
(5, 5) single-walled carbon nanotube (SWCNT). Our study indicates that a SWCNT coated …
Enriching the hydrogen storage capacity of carbon nanotube doped with polylithiated molecules
In a quest to find optimum materials for efficient storage of clean energy, we have performed
first principles calculations to study the structural and energy storage properties of one …
first principles calculations to study the structural and energy storage properties of one …
First‐principles study of molecular hydrogen dissociation on doped Al12X (X = B, Al, C, Si, P, Mg, and Ca) clusters
L Wang, J Zhao, Z Zhou, SB Zhang… - Journal of …, 2009 - Wiley Online Library
Inspired by the concept of superatom via substitutionally doping an Al13 magic cluster, we
investigated the H2 molecule dissociation on the doped icosahedral Al12X (X= B, Al, C, Si …
investigated the H2 molecule dissociation on the doped icosahedral Al12X (X= B, Al, C, Si …
Parametrization of a reactive force field for aluminum hydride
JGO Ojwang, RA Van Santen, GJ Kramer… - The journal of …, 2009 - pubs.aip.org
A reactive force field, REAXFF, for aluminum hydride has been developed based on density
functional theory (DFT) derived data. REAXFF AlH 3 is used to study the dynamics …
functional theory (DFT) derived data. REAXFF AlH 3 is used to study the dynamics …
Magnesium(I) Reduction of Aluminum(III) Hydride Complexes: Generation of Mixed Valence Aluminum (AlI/Al0) Hydride Cluster Compounds, [Al6H8(NR3)2{Mg(β …
Reduction of a range of amido‐and aryloxy‐aluminum dihydride complexes, eg [AlH2
(NR3){N (SiMe3) 2}](NR3= NMe3 or N‐methylpiperidine (NMP)), with β‐diketiminato …
(NR3){N (SiMe3) 2}](NR3= NMe3 or N‐methylpiperidine (NMP)), with β‐diketiminato …
Hydrogen dissociation on small aluminum clusters
I Pino, GJ Kroes, MC Van Hemert - The Journal of chemical physics, 2010 - pubs.aip.org
Transition states and reaction paths for a hydrogen molecule dissociating on small
aluminum clusters have been calculated using density functional theory. The two lowest spin …
aluminum clusters have been calculated using density functional theory. The two lowest spin …
Photoelectron spectroscopy of the aluminum hydride anions: AlH2−, AlH3−, Al2H6−, Al3H9−, and Al4H12−
X Zhang, H Wang, E Collins, A Lim… - The Journal of …, 2013 - pubs.aip.org
We report measurements of the negative ion photoelectron spectra of the simple aluminum
hydride anions: AlH 2−, AlH 3−, Al 2 H 6−, Al 3 H 9−, and Al 4 H 12−. From these spectra, we …
hydride anions: AlH 2−, AlH 3−, Al 2 H 6−, Al 3 H 9−, and Al 4 H 12−. From these spectra, we …
Investigation of reaction mechanisms in the chemical vapor deposition of al from DMEAA
GM Psarellis, IG Aviziotis, T Duguet, C Vahlas… - Chemical Engineering …, 2018 - Elsevier
We propose a novel reaction scheme for the chemical vapor deposition (CVD) of Al films on
substrates from dimethylethylamine alane (DMEAA), supported by the prediction of the Al …
substrates from dimethylethylamine alane (DMEAA), supported by the prediction of the Al …