A reversible hydrogen storage material of Li-decorated two-dimensional (2D) C4N monolayer: First principles calculations

2021 ◽  
Author(s):  
Yafei Zhang ◽  
Pingping Liu ◽  
Xiaoling Zhu ◽  
Ze Liu
Keyword(s):  
Hydrogen Storage ◽  
First Principles ◽  
Two Dimensional ◽  
First Principles Calculations ◽  
Hydrogen Storage Material ◽  
Storage Material

scholarly journals Global minimum beryllium hydride sheet with novel negative Poisson's ratio: first-principles calculations

RSC Advances ◽  
2018 ◽  
Vol 8 (35) ◽  
pp. 19432-19436 ◽  
Author(s):  
Feng Li ◽  
Urs Aeberhard ◽  
Hong Wu ◽  
Man Qiao ◽  
Yafei Li
Keyword(s):  
Hydrogen Storage ◽  
First Principles ◽  
Global Minimum ◽  
Metal Hydrides ◽  
Poisson's Ratio ◽  
First Principles Calculations ◽  
Hydrogen Storage Material ◽  
Storage Material ◽  
The Past ◽  
Negative Poisson's Ratio

As one of the most prominent metal-hydrides, beryllium hydride has received much attention over the past several decades, since 1978, and is considered as an important hydrogen storage material.

scholarly journals A New Phase of GaN

2016 ◽  
Vol 2016 ◽  
pp. 1-9 ◽  
Author(s):  
Qingyang Fan ◽  
Changchun Chai ◽  
Qun Wei ◽  
Jionghao Yang ◽  
Peikun Zhou ◽  
...  
Keyword(s):  
Band Gap ◽  
First Principles ◽  
Elastic Anisotropy ◽  
Ambient Pressure ◽  
Young Modulus ◽  
Structure Study ◽  
First Principles Calculations ◽  
Hydrogen Storage Material ◽  
Storage Material ◽  
New Phase

The structural, mechanical, and electronic properties of the orthorhombic GaN (Pnma-GaN) are investigated at ambient pressure by using first-principles calculations method with the ultrasoft pseudopotential scheme. The elastic constants and phonon calculations reveal Pnma-GaN is mechanically and dynamically stable at ambient pressure. The calculated Young modulus of Pnma-GaN is 170 GPa, which is the three-fifths of wurtzite-GaN. Electronic structure study shows that Pnma-GaN is a direct semiconductor with band gap of 1.847 eV. The anisotropic calculation shows that wurtzite-GaN has a smaller elastic anisotropy than that of Pnma-GaN in Young’s modulus. In addition, when the composition of aluminum increases from 0 to 0.063 in the alloy, the band gap decreases initially and increases afterward for Pnma-Ga1−xAlxN, while, for wurtzite-Ga1−xAlxN, the band gap increases with the increasing compositionx. Due to the structural porous feature, Pnma-GaN can also be expected to be a good hydrogen storage material.

Li-decorated porous graphene as a high-performance hydrogen storage material: A first-principles study

2017 ◽  
Vol 42 (15) ◽  
pp. 10099-10108 ◽  
Author(s):  
Fengdi Wang ◽  
Tong Zhang ◽  
Xiaoying Hou ◽  
Wanqiao Zhang ◽  
Shuwei Tang ◽  
...  
Keyword(s):  
Hydrogen Storage ◽  
First Principles ◽  
High Performance ◽  
Hydrogen Storage Material ◽  
Storage Material ◽  
Porous Graphene ◽  
First Principles Study
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