A Computational Study of the Reactivity of 3,5-(Oxo/Thioxo) Derivatives of 2,7-Dimethyl-1,2,4-Triazepines. Keto–Enol Tautomerization and Potential for Hydrogen Storage

2018 ◽  
Vol 122 (11) ◽  
pp. 3076-3086 ◽  
Author(s):  
M’hamed Esseffar ◽  
Carol A. Parish ◽  
R. Jalal ◽  
Al Mokhtar Lamsabhi
Keyword(s):  
Hydrogen Storage ◽  
Computational Study ◽  
Derivatives Of

Computational study of methyl derivatives of ammonia borane for hydrogen storage

2008 ◽  
Vol 10 (40) ◽  
pp. 6104 ◽  
Author(s):  
Cheng-Hua Sun ◽  
Xiang-Dong Yao ◽  
Ai-Jun Du ◽  
L. Li ◽  
Sean Smith ◽  
...  
Keyword(s):  
Hydrogen Storage ◽  
Computational Study ◽  
Ammonia Borane ◽  
Methyl Derivatives ◽  
Derivatives Of

scholarly journals Molecular Insights into Cage Occupancy of Hydrogen Hydrate: A Computational Study

Processes ◽  
2019 ◽  
Vol 7 (10) ◽  
pp. 699 ◽  
Author(s):  
Ma ◽  
Zhong ◽  
Liu ◽  
Zhong ◽  
Yan ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Hydrogen Storage ◽  
Molecular Dynamics Simulations ◽  
Density Functional ◽  
Storage Capacity ◽  
Computational Study ◽  
Density Functional Theory Calculations ◽  
Hydrogen Storage Capacity ◽  
Large Cage ◽  
Dynamics Simulations

Density functional theory calculations and molecular dynamics simulations were performed to investigate the hydrogen storage capacity in the sII hydrate. Calculation results show that the optimum hydrogen storage capacity is ~5.6 wt%, with the double occupancy in the small cage and quintuple occupancy in the large cage. Molecular dynamics simulations indicate that these multiple occupied hydrogen hydrates can occur at mild conditions, and their stability will be further enhanced by increasing the pressure or decreasing the temperature. Our work highlights that the hydrate is a promising material for storing hydrogen.

Remarkable hydrogen storage on Sc2B42+ cluster: A computational study

Vacuum ◽  
2018 ◽  
Vol 149 ◽  
pp. 134-139 ◽  
Author(s):  
Chen Guo ◽  
Chong Wang
Keyword(s):  
Hydrogen Storage ◽  
Computational Study ◽  
Cluster A

Experimental and Computational Study of the Framework Fluxionality of Organometallic Derivatives of Polyoxometalates: Analysis of the Effect of the Metal and of the Solvent

2009 ◽  
Vol 28 (11) ◽  
pp. 3140-3151 ◽  
Author(s):  
Danielle Laurencin ◽  
René Thouvenot ◽  
Kamal Boubekeur ◽  
Françoise Villain ◽  
Richard Villanneau ◽  
...  
Keyword(s):  
Computational Study ◽  
Derivatives Of
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