A first principles study of hydrogen storage capacity for Li-decorated porous BNC monolayer

2021 ◽  
pp. 113578
Author(s):  
Lihua Yuan ◽  
Jijun Gong ◽  
Daobin Wang ◽  
Junyan Su ◽  
Meiling Zhang ◽  
...  
Keyword(s):  
Hydrogen Storage ◽  
First Principles ◽  
Storage Capacity ◽  
Hydrogen Storage Capacity ◽  
First Principles Study

A first-principles study of hydrogen storage capacity based on Li–Na-decorated silicene

2018 ◽  
Vol 20 (20) ◽  
pp. 13903-13908 ◽  
Author(s):  
Zhe Sheng ◽  
Shujing Wu ◽  
Xianying Dai ◽  
Tianlong Zhao ◽  
Yue Hao
Keyword(s):  
Alkali Metal ◽  
Hydrogen Storage ◽  
First Principles ◽  
Storage Capacity ◽  
Hydrogen Storage Capacity ◽  
High Hydrogen ◽  
First Principles Study ◽  
Surface Decoration

Surface decoration with alkali metal adatoms has been predicted to be promising for silicene to obtain high hydrogen storage capacity.

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.

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

Hydrogen storage capacity on Ti-decorated porous graphene: First-principles investigation

2018 ◽  
Vol 434 ◽  
pp. 843-849 ◽  
Author(s):  
Lihua Yuan ◽  
Long Kang ◽  
Yuhong Chen ◽  
Daobin Wang ◽  
Jijun Gong ◽  
...  
Keyword(s):  
Hydrogen Storage ◽  
First Principles ◽  
Storage Capacity ◽  
Hydrogen Storage Capacity ◽  
Porous Graphene

Ultra-high hydrogen storage capacity of Li-decorated graphyne: A first-principles prediction

2012 ◽  
Vol 112 (8) ◽  
pp. 084305 ◽  
Author(s):  
Hongyu Zhang ◽  
Mingwen Zhao ◽  
Hongxia Bu ◽  
Xiujie He ◽  
Meng Zhang ◽  
...  
Keyword(s):  
Hydrogen Storage ◽  
First Principles ◽  
Storage Capacity ◽  
Hydrogen Storage Capacity ◽  
High Hydrogen

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
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