Calcium Borohydride for Hydrogen Storage: A Computational Study of Ca(BH4)2 Crystal Structures and the CaB2Hx Intermediate

2010 ◽  
Vol 114 (20) ◽  
pp. 9503-9509 ◽  
Author(s):  
Terry J. Frankcombe
Keyword(s):  
Hydrogen Storage ◽  
Crystal Structures ◽  
Computational Study ◽  
Calcium Borohydride

Relevance of hydrogen storage properties of ANi3 intermetallics (A=La, Ce, Y) to the ANi2 subunits in their crystal structures

2008 ◽  
Vol 56 (19) ◽  
pp. 5388-5394 ◽  
Author(s):  
Jing Zhang ◽  
Guangyou Zhou ◽  
Guorong Chen ◽  
M. Latroche ◽  
A. Percheron-Guégan ◽  
...  
Keyword(s):  
Hydrogen Storage ◽  
Crystal Structures ◽  
Hydrogen Storage Properties ◽  
Storage Properties

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.

ChemInform Abstract: Structure and Hydrogen Storage Properties of Calcium Borohydride Diammoniate.

ChemInform ◽  
2010 ◽  
Vol 42 (2) ◽  
pp. no-no
Author(s):  
Hailiang Chu ◽  
Guotao Wu ◽  
Zhitao Xiong ◽  
Jianping Guo ◽  
Teng He ◽  
...  
Keyword(s):  
Hydrogen Storage ◽  
Hydrogen Storage Properties ◽  
Abstract Structure ◽  
Calcium Borohydride ◽  
Storage Properties

Are the amide bonds in N-acyl imidazoles twisted? A combined solid-state 17O NMR, crystallographic, and computational study

2015 ◽  
Vol 93 (4) ◽  
pp. 451-458 ◽  
Author(s):  
Xianqi Kong ◽  
Aaron Tang ◽  
Ruiyao Wang ◽  
Eric Ye ◽  
Victor Terskikh ◽  
...  
Keyword(s):  
Solid State ◽  
Chemical Shift ◽  
Crystal Structures ◽  
Computational Study ◽  
Chemical Shifts ◽  
Amide Bond ◽  
Chemical Shift Tensors ◽  
Amide Bonds ◽  
Bond Rotation ◽  
Quadrupole Coupling

We report synthesis of 17O-labeling and solid-state 17O NMR measurements of three N-acyl imidazoles of the type R-C(17O)-Im: R = p-methoxycinnamoyl (MCA-Im), R = 4-(dimethylamino)benzoyl (DAB-Im), and R = 2,4,6-trimethylbenzoyl (TMB-Im). Solid-state 17O NMR experiments allowed us to determine for the first time the 17O quadrupole coupling and chemical shift tensors in this class of organic compounds. We also determined the crystal structures of these compounds using single-crystal X-ray diffraction. The crystal structures show that, while the C(O)–N amide bond in DAB-Im exhibits a small twist, those in MCA-Im and TMB-Im are essentially planar. We found that, in these N-acyl imidazoles, the 17O quadrupole coupling and chemical shift tensors depend critically on the torsion angle between the conjugated acyl group and the C(O)–N amide plane. The computational results from a plane-wave DFT approach, which takes into consideration the entire crystal lattice, are in excellent agreement with the experimental solid-state 17O NMR results. Quantum chemical computations also show that the dependence of 17O NMR parameters on the Ar–C(O) bond rotation is very similar to that previously observed for the C(O)–N bond rotation in twisted amides. We conclude that one should be cautious in linking the observed NMR chemical shifts only to the twist of the C(O)–N amide bond.

Reversible hydrogen storage in calcium borohydride Ca(BH4)2

2008 ◽  
Vol 58 (6) ◽  
pp. 481-483 ◽  
Author(s):  
Jae-Hun Kim ◽  
Seon-Ah Jin ◽  
Jae-Hyeok Shim ◽  
Young Whan Cho
Keyword(s):  
Hydrogen Storage ◽  
Calcium Borohydride

scholarly journals A computational study on how structure influences the optical properties in model crystal structures of amyloid fibrils

2017 ◽  
Vol 19 (5) ◽  
pp. 4030-4040 ◽  
Author(s):  
Luca Grisanti ◽  
Dorothea Pinotsi ◽  
Ralph Gebauer ◽  
Gabriele S. Kaminski Schierle ◽  
Ali A. Hassanali
Keyword(s):  
Optical Properties ◽  
Hydrogen Bonding ◽  
Proton Transfer ◽  
Crystal Structures ◽  
Amyloid Fibrils ◽  
Computational Study ◽  
Model Systems ◽  
Hydrogen Bonding Interactions ◽  
Model Crystal ◽  
Different Types

Different types of hydrogen bonding interactions that occur in amyloids model systems and molecular factors that control the susceptibility of the protons to undergo proton transfer and how this couples to the optical properties.

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
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