scholarly journals Hydrogen Storage on Platinum-Decorated Carbon Nanotubes with Boron, Nitrogen Dopants or Sidewall Vacancies

2011 ◽  
Vol 15 ◽  
pp. 29-40 ◽  
Author(s):  
Jian Ge Zhou ◽  
Quinton L. Williams
Keyword(s):  
Carbon Nanotubes ◽  
Binding Energy ◽  
Hydrogen Storage ◽  
Density Of States ◽  
Partial Density ◽  
First Principle ◽  
Ambient Conditions ◽  
First Principle Calculations ◽  
Hydrogen Molecules ◽  
Boron Nitrogen

The interaction between hydrogen molecules and platinum (Pt)-decorated carbon nanotubes (CNTs) with boron (B)-, nitrogen (N)-dopants or sidewall vacancies is discussed from first-principle calculations. The adsorption patterns of hydrogen molecules on four types of Pt-decorated CNTs are investigated, and the partial density of states projected on the Pt atom is computed to reveal the response to the number of hydrogen molecules, dopants or vacancies. It is found that the B-, N-dopants or sidewall vacancies can adjust the binding energy between the hydrogen molecules and the Pt atom deposited on the defective CNT, while not reducing the maximum number of hydrogen molecules that are chemically adsorbed on the Pt atom. It is demonstrated that the binding energy of the first H2 and the Pt atom on the pristine CNT or the CNT with the B-, N-dopants is quite strong, so each Pt atom in these three cases can only release the second H2 under ambient conditions. However, when the Pt atom is deposited on the CNT with sidewall vacancies, it can adsorb and desorb two hydrogen molecules under ambient conditions.

scholarly journals A First-Principles Study on Titanium-Decorated Adsorbent for Hydrogen Storage

Energies ◽  
2021 ◽  
Vol 14 (20) ◽  
pp. 6845
Author(s):  
Kai Ma ◽  
Erfei Lv ◽  
Di Zheng ◽  
Weichun Cui ◽  
Shuai Dong ◽  
...  
Keyword(s):  
Hydrogen Storage ◽  
Density Functional ◽  
Hydrogen Adsorption ◽  
Density Functional Theory Calculation ◽  
Partial Density ◽  
Ambient Conditions ◽  
Functional Theory ◽  
Hydrogen Molecules ◽  
Theory Calculation ◽  
Hydrogen Storage Medium

Based on density functional theory calculation, we screened suitable Ti-decorated carbon-based hydrogen adsorbent structures. The adsorption characteristics and adsorption mechanism of hydrogen molecules on the adsorbent were also discussed. The results indicated that Ti-decorated double vacancy (2 × 2) graphene cells seem to be an efficient material for hydrogen storage. Ti atoms are stably embedded on the double vacancy sites above and below the graphene plane, with binding energy higher than the cohesive energy of Ti. For both sides of Ti-decorated double vacancy graphene, up to six H2 molecules can be adsorbed around each Ti atom when the adsorption energy per molecule is −0.25 eV/H2, and the gravimetric hydrogen storage capacity is 6.67 wt.%. Partial density of states (PDOS) analysis showed that orbital hybridization occurs between the d orbital of the adsorbed Ti atom and p orbital of C atom in the graphene layer, while the bonding process is not obvious during hydrogen adsorption. We expect that Ti-decorated double vacancy graphene can be considered as a potential hydrogen storage medium under ambient conditions.

Calculating Hydrogen Absorption on Single Wall Carbon Nanotubes with Different Radius Using the First Principle

2012 ◽  
Vol 472-475 ◽  
pp. 1465-1468 ◽  
Author(s):  
A Qing Chen ◽  
Qing Yi Shao ◽  
Li Wang
Keyword(s):  
Carbon Nanotubes ◽  
Density Functional Theory ◽  
Binding Energy ◽  
Hydrogen Storage ◽  
Hydrogen Absorption ◽  
Density Functional ◽  
Single Wall Carbon Nanotubes ◽  
First Principle ◽  
Functional Theory ◽  
Single Wall Carbon

The controllable 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 and depend on radius of SWNTs. The binding energy decreases as the radius increase.

First-Principles Study on the Hydrogen Storage of Sandwich-Type Dimetallocenes

2013 ◽  
Vol 677 ◽  
pp. 149-152
Author(s):  
Bo An ◽  
Hai Yan Zhu
Keyword(s):  
Hydrogen Storage ◽  
First Principles ◽  
Storage Capacity ◽  
High Capacity ◽  
First Principles Calculation ◽  
Hydrogen Storage Materials ◽  
Ambient Conditions ◽  
Hydrogen Storage Capacity ◽  
Hydrogen Molecules ◽  
Sandwich Type

The paper mainly focuses on the ability of absorbing hydrogen molecule of the dimetallocene (C5H5)2TM2(TM=Ti/Zn/Cu/Ni) based on the first-principles calculation. The result indicates that these compounds can adsorb up to eight hydrogen molecules, the binding energy is 0.596eV/H2 for Cp2Ti2, 0.802eV/H2 for Cp2Zn2, 0.422eV/H2 for Cp2Cu2 and 0.182eV/H2 for Cp2Ni2 respectively. The corresponding gravimetric hydrogen-storage capacity is 7.1wt% for Cp2Ti2, 6.2wt% for Cp2Zn2, 6.3wt% for Cp2Cu2 and 6.5wt% for Cp2Ni2 respectively. These sandwich-type organometallocenes proposed in this work are favorable for reversible adsorption and desorption of hydrogen under ambient conditions. These predictions will likely provide a new route for developing novel high-capacity hydrogen-storage materials.

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