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.

High hydrogen-storage capacity of B-adsorbed graphene: First-principles calculation

2012 ◽  
Vol 152 (5) ◽  
pp. 386-389 ◽  
Author(s):  
Jianfu Li ◽  
Xiaoli Wang ◽  
Kai Liu ◽  
Yuanyuan Sun ◽  
Li Chen
Keyword(s):  
Hydrogen Storage ◽  
First Principles ◽  
Storage Capacity ◽  
First Principles Calculation ◽  
Hydrogen Storage Capacity ◽  
High Hydrogen

scholarly journals A New Class of Scandium Carbide Nanosheet

2019 ◽  
Vol 9 (1) ◽  
Author(s):  
Jing Wang ◽  
Tian-Tian Liu ◽  
Chen-Ling Li ◽  
Ying Liu
Keyword(s):  
First Principles ◽  
Density Functional ◽  
Storage Capacity ◽  
Two Dimensional ◽  
Primitive Cell ◽  
Hydrogen Storage Capacity ◽  
Functional Theory ◽  
Average Binding Energy ◽  
New Class ◽  
Hydrogen Molecules

Abstract A new class of two-dimensional scandium carbide nanosheet has been identified by using first-principles density functional theory. It has a primitive cell of Sc3C10, in which there are two pentagonal carbon rings surrounded by one scandium octagon. Being as the precussor of Volleyballene Sc20C60 and ScC nanotubes, the Sc3C10 nanosheet is exceptionally stable. By rolling up this Sc3C10 sheet, a series of stable ScC nanotubes have been obtained. All the nanotubes studied have been found to be metallic. Furthermore, the hydrogen storage capacity of the ScC nanotubes has been explored. The calculated results show that one unit of the (0,3) ScC nanotube can adsorb a maximum of 51 hydrogen molecules, reaching up to a 6.25 wt% hydrogen gravimetric density with an average binding energy of 0.23 eV/H2.

scholarly journals Recent advances on the thermal destabilization of Mg-based hydrogen storage materials

RSC Advances ◽  
2019 ◽  
Vol 9 (1) ◽  
pp. 408-428 ◽  
Author(s):  
Jianfeng Zhang ◽  
Zhinian Li ◽  
Yuanfang Wu ◽  
Xiumei Guo ◽  
Jianhua Ye ◽  
...  
Keyword(s):  
Hydrogen Storage ◽  
Storage Capacity ◽  
Magnesium Hydride ◽  
Hydrogen Storage Materials ◽  
Hydrogen Storage Capacity ◽  
High Hydrogen ◽  
Storage Materials ◽  
Recent Advances

Magnesium hydride and its compounds have a high hydrogen storage capacity and are inexpensive, and thus have been considered as one of the most promising hydrogen storage materials for on-board applications.

First-principles vdW-DF study on the enhanced hydrogen storage capacity of Pt-adsorbed graphene

2014 ◽  
Vol 20 (5) ◽  
Author(s):  
Azadeh Khosravi ◽  
Abdolhosein Fereidoon ◽  
Morteza Ghorbanzadeh Ahangari ◽  
Masoud Darvish Ganji ◽  
Seyede Negar Emami
Keyword(s):  
Hydrogen Storage ◽  
First Principles ◽  
Storage Capacity ◽  
Hydrogen Storage Capacity

MOLECULAR SIMULATION OF HYDROGEN ADSORPTION IN ALUMINUM ORGANIC FRAMEWORK

2013 ◽  
Vol 27 (13) ◽  
pp. 1350095 ◽  
Author(s):  
WEI DAI ◽  
RUI LI ◽  
HAIQIN JIN ◽  
SHIFANG WANG
Keyword(s):  
Hydrogen Storage ◽  
Storage Capacity ◽  
Hydrogen Adsorption ◽  
Grand Canonical Monte Carlo ◽  
Hydrogen Storage Capacity ◽  
Weight Density ◽  
Hydrogen Molecules ◽  
Preferential Adsorption ◽  
Grand Canonical ◽  
Organic Framework

With the aid of molecular simulations, a new aluminum organic framework structure is designed, and the hydrogen storage capability of the designed structure is studied using grand canonical Monte Carlo technique. Results show that the hydrogen storage capacity of aluminum organic framework at 77 K and 1 MPa is about 430 hydrogen molecules per unit cell, the corresponding weight density be equivalent to 17.45 wt.%. The preferential adsorption site is located at the aluminum–oxygen cluster. Hydrogen molecules are preferentially distributed on the surface of Al ions. The complexation of organic linkers with Al ions is found to be in favor of the adsorption of hydrogen.

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