scholarly journals Scandium Decoration of Boron Doped Porous Graphene for High-Capacity Hydrogen Storage

Molecules ◽  
2019 ◽  
Vol 24 (13) ◽  
pp. 2382 ◽  
Author(s):  
Jing Wang ◽  
Yuhong Chen ◽  
Lihua Yuan ◽  
Meiling Zhang ◽  
Cairong Zhang
Keyword(s):  
Hydrogen Storage ◽  
Adsorption Energy ◽  
Density Functional ◽  
Storage Capacity ◽  
Critical Role ◽  
Orbital Interaction ◽  
Hydrogen Storage Capacity ◽  
H2 Adsorption ◽  
Porous Graphene ◽  
Boron Carbon

The hydrogen storage properties of the Scandium (Sc) atom modified Boron (B) doped porous graphene (PG) system were studied based on the density functional theory (DFT). For a single Sc atom, the most stable adsorption position on B-PG is the boron-carbon hexagon center after doping with the B atom. The corresponding adsorption energy of Sc atoms was −4.004 eV. Meanwhile, five H2 molecules could be adsorbed around a Sc atom with the average adsorption energy of −0.515 eV/H2. Analyzing the density of states (DOS) and the charge population of the system, the adsorption of H2 molecules in Sc-B/PG system is mainly attributed to an orbital interaction between H and Sc atoms. For the H2 adsorption, the Coulomb attraction between H2 molecules (negatively charged) and Sc atoms (positively charged) also played a critical role. The largest hydrogen storage capacity structure was two Sc atoms located at two sides of the boron-carbon hexagon center in the Sc-B/PG system. Notably, the theoretical hydrogen storage capacity was 9.13 wt.% with an average adsorption energy of −0.225 eV/H2. B doped PG prevents the Sc atom aggregating and improves the hydrogen storage effectively because it can increase the adsorption energy of the Sc atom and H2 molecule.

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.

Computational Study of Organometallic Structures for Hydrogen Storage, Effects of Ligands

2009 ◽  
Vol 5 ◽  
pp. 113-119 ◽  
Author(s):  
Arturo I. Martinez
Keyword(s):  
Hydrogen Storage ◽  
Density Functional ◽  
Storage Capacity ◽  
Computational Study ◽  
Density Functional Theory Calculations ◽  
Hydrogen Storage Capacity ◽  
Functional Theory ◽  
Antibonding State ◽  
Storage Effects ◽  
Back Donation

Density functional theory calculations of hydrogen storage capacity for different organometallic structures have been carried out. Complexes involving Sc, Ti and V bound to C4H4, C5H5, C5F5 and B3N3H6 molecules have been considered, and all present a hydrogen storage capability limited by the 18-electron rule. In order to stabilize the complexes, which the 18-electron rule is not completed, additional ligands are considered, namely -H, -CH3, -NH2, -OH and -F. These ligands affect the H2-metal bond; particularly the back donation effect from the metal atom to the * antibonding state of H2 and then its H2 storage capacity.

Simulation for Hydrogen Absorption on Single Wall Carbon Nanotubes Using the First Principle

2012 ◽  
Vol 472-475 ◽  
pp. 1787-1791
Author(s):  
A Qing Chen ◽  
Qing Yi Shao ◽  
Li Wang
Keyword(s):  
Carbon Nanotubes ◽  
Hydrogen Storage ◽  
Hydrogen Absorption ◽  
Density Functional ◽  
Storage Capacity ◽  
Single Wall Carbon Nanotubes ◽  
First Principle ◽  
Hydrogen Storage Capacity ◽  
Functional Theory ◽  
Single Wall Carbon

The hydrogen storage on single wall carbon is studied by using the first principle based on density functional theory (DFT). It concludes that the adsorption of hydrogen on the bare distorted single carbon nanotubes (SWNTs) can be enhanced dramatically when the single wall carbon nanotubes are rotated along the tubs axis. On the other hand, it suggests that the hydrogen storage capacity of SWNTs depend on the deformation angles.

scholarly journals Hydrogen storage capacity of alkali metal atoms decorated porous graphene

2020 ◽  
Vol 69 (6) ◽  
pp. 068802
Author(s):  
Li-Hua Yuan ◽  
Ji-Jun Gong ◽  
Dao-Bin Wang ◽  
Cai-Rong Zhang ◽  
Mei-Ling Zhang ◽  
...  
Keyword(s):  
Alkali Metal ◽  
Hydrogen Storage ◽  
Storage Capacity ◽  
Hydrogen Storage Capacity ◽  
Porous Graphene ◽  
Metal Atoms

Hydrogen Storage in Single-Walled and Multi-Walled Carbon Nanotubes

1999 ◽  
Vol 593 ◽  
Author(s):  
Seung Mi Lee ◽  
Thomas Frauenheim ◽  
Marcus Elstner ◽  
Yong Gyoo Hwang ◽  
Young Hee Lee
Keyword(s):  
Carbon Nanotubes ◽  
Hydrogen Storage ◽  
Density Functional Calculations ◽  
Density Functional ◽  
Storage Capacity ◽  
Hydrogen Storage Capacity ◽  
Adsorption Sites ◽  
Multi Walled Carbon Nanotubes ◽  
Repulsive Forces ◽  
Walled Carbon Nanotubes

ABSTRACTWe performed density-functional calculations to search for adsorption sites and predict maximum hydrogen storage capacity in carbon nanotubes. Our calculations show that the storage capacity of hydrogen, limited by the repulsive forces between H2 molecules inside nanotubes, increases linearly with tube diameters in single-walled nanotubes, whereas this value is independent of tube diameters in multi-walled nanotubes. We predict that H storage capacity in (10,10) nanotubes can exceed 14 wt % (161 kg H2/m3).

Ab initio study of the structures and hydrogen storage capacity of (H2)nCH4 compound

2015 ◽  
Vol 29 (13) ◽  
pp. 1550062 ◽  
Author(s):  
Minghui Wang ◽  
Xinlu Cheng ◽  
Dahua Ren ◽  
Hong Zhang ◽  
Yongjian Tang
Keyword(s):  
Boron Nitride ◽  
Hydrogen Storage ◽  
Ab Initio ◽  
Density Functional ◽  
Storage Capacity ◽  
Hexagonal Boron Nitride ◽  
Boron Nitride Nanotubes ◽  
Hydrogen Storage Capacity ◽  
Practical Applications ◽  
The Stability

The hydrogen-rich compound ( H 2)n CH 4 (for n = 1, 2, 3, 4) or for short ( H 2)n M is one of the most promising hydrogen storage materials. The ( H 2)4 M molecule is the best hydrogen-rich compound among the ( H 2)n M structures and it can reach the hydrogen storage capacity of 50.2 wt.%. However, the ( H 2)n M always requires a certain pressure to remain stable. In this work, we first investigated the binding energy of the different structures in ( H 2)n M and energy barrier of H 2 rotation under different pressures at ambient temperature, applying ab initio methods based on van der Waals density functional (vdW-DF). It was found that at 0 GPa, the ( H 2)n M is not stable, while at 5.8 GPa, the stability of ( H 2)n M strongly depends on its structure. We further investigate the Raman spectra of ( H 2)n M structures at 5.8 GPa and found the results were consistent with experiments. Excitingly, we found that boron nitride nanotubes (BNNTs) and graphite and hexagonal boron nitride ( h - BN ) can be used to store ( H 2)4 M , which give insights into hydrogen storage practical applications.

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