scholarly journals Sc-Decorated Porous Graphene for High-Capacity Hydrogen Storage: First-Principles Calculations

Materials ◽  
2017 ◽  
Vol 10 (8) ◽  
pp. 894 ◽  
Author(s):  
Yuhong Chen ◽  
Jing Wang ◽  
Lihua Yuan ◽  
Meiling Zhang ◽  
Cairong Zhang
Keyword(s):  
Hydrogen Storage ◽  
First Principles ◽  
High Capacity ◽  
First Principles Calculations ◽  
Porous Graphene

High-capacity hydrogen storage of Na-decorated graphene with boron substitution: First-principles calculations

2013 ◽  
Vol 555 ◽  
pp. 212-216 ◽  
Author(s):  
F.D. Wang ◽  
F. Wang ◽  
N.N. Zhang ◽  
Y.H. Li ◽  
S.W. Tang ◽  
...  
Keyword(s):  
Hydrogen Storage ◽  
First Principles ◽  
High Capacity ◽  
First Principles Calculations ◽  
Boron Substitution

Li-decorated carbon ene–yne as a potential high-capacity hydrogen storage medium

2018 ◽  
Vol 20 (37) ◽  
pp. 24011-24018 ◽  
Author(s):  
Qingfang Li ◽  
Haifeng Wang ◽  
Tingting Sun ◽  
Lei Zhang
Keyword(s):  
Hydrogen Storage ◽  
First Principles ◽  
High Capacity ◽  
High Density ◽  
First Principles Calculations ◽  
Storage Medium ◽  
Hydrogen Storage Medium

Based on comprehensive first-principles calculations, we predict that Li-decorated carbon ene–yne (CEY) can serve as a reversible and high density hydrogen storage medium.

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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