First-principles predictions of potential hydrogen storage materials: Novel sandwich-type ethylene dimetallocene complexes

2014 ◽  
Vol 39 (35) ◽  
pp. 20017-20023 ◽  
Author(s):  
Ying Han ◽  
Yong Meng ◽  
Haiyan Zhu ◽  
Zhenyi Jiang ◽  
Yibo Lei ◽  
...  
Keyword(s):  
Hydrogen Storage ◽  
First Principles ◽  
Hydrogen Storage Materials ◽  
Storage Materials ◽  
Sandwich Type

scholarly journals The first-principles study on the elasticity of V-based solid solution hydrogen storage materials

2009 ◽  
Vol 58 (10) ◽  
pp. 7044
Author(s):  
Zhou Jing-Jing ◽  
Chen Yun-Gui ◽  
Wu Chao-Ling ◽  
Pang Li-Juan ◽  
Zheng Xin ◽  
...  
Keyword(s):  
Solid Solution ◽  
Hydrogen Storage ◽  
First Principles ◽  
Hydrogen Storage Materials ◽  
Storage Materials ◽  
First Principles Study

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 studies in Mg-based hydrogen storage Materials: A review

Energy ◽  
2020 ◽  
Vol 211 ◽  
pp. 118959
Author(s):  
XiuBo Xie ◽  
Chuanxin Hou ◽  
Chunguang Chen ◽  
Xueqin Sun ◽  
Yu Pang ◽  
...  
Keyword(s):  
Hydrogen Storage ◽  
First Principles ◽  
Hydrogen Storage Materials ◽  
Storage Materials

Solid-state reactions and hydrogen storage in magnesium mixed with various elements by high-pressure torsion: experiments and first-principles calculations

RSC Advances ◽  
2016 ◽  
Vol 6 (14) ◽  
pp. 11665-11674 ◽  
Author(s):  
Hoda Emami ◽  
Kaveh Edalati ◽  
Aleksandar Staykov ◽  
Toshifumi Hongo ◽  
Hideaki Iwaoka ◽  
...  
Keyword(s):  
High Pressure ◽  
Solid State ◽  
Hydrogen Storage ◽  
First Principles ◽  
High Pressure Torsion ◽  
Solid State Reactions ◽  
First Principles Calculations ◽  
Hydrogen Storage Materials ◽  
Storage Materials

The HPT technique is effective in synthesizing Mg-based hydrogen storage materials and improving the air resistivity and hydrogenation properties.

A first-principles study of the thermodynamic and electronic properties of Mg and MgH2 nanowires

2016 ◽  
Vol 18 (28) ◽  
pp. 19412-19419 ◽  
Author(s):  
Xinxing Wu ◽  
Ruiqi Zhang ◽  
Jinlong Yang
Keyword(s):  
Hydrogen Storage ◽  
Electronic Properties ◽  
First Principles ◽  
Hydrogen Storage Materials ◽  
Storage Materials ◽  
First Principles Study ◽  
Thermodynamic Mechanism

The thermodynamic mechanism of MgH2 nanowires being good hydrogen storage materials is revealed.

Sign in / Sign up

Export Citation Format

Share Document