scholarly journals Scandium decorated C24 fullerene as High Capacity Reversible hydrogen storage material: Insight from Density Functional Theory simulations

2021 ◽  
pp. 151389
Author(s):  
Vikram Mahamiya ◽  
Alok Shukla ◽  
Brahmananda Chakraborty
Keyword(s):  
Density Functional Theory ◽  
Hydrogen Storage ◽  
Density Functional ◽  
High Capacity ◽  
Hydrogen Storage Material ◽  
Storage Material ◽  
Functional Theory

Ti4-Decorated B/N-Doped Graphene as High-Capacity Hydrogen Storage Material: A DFT Study

2021 ◽  
Author(s):  
Siriporn Jungsuttiwong ◽  
Ratchadaree Intayot ◽  
Nuttapon Yodsin ◽  
Supawadee Namuangruk ◽  
Chompoonut Rungnim
Keyword(s):  
Density Functional ◽  
High Capacity ◽  
Adsorption Properties ◽  
Hydrogen Storage Material ◽  
Storage Material ◽  
Binding Properties ◽  
Functional Theory ◽  
Doped Graphene ◽  
Designed Materials

The adsorption properties of the hydrogen atom on our novel-designed materials were investigated using Density functional theory (DFT) calculations, focusing on the role of dopants in modulating the binding properties...

Adsorption of Hydrogen Molecule on the Intrinsic and Al-Doped Graphene: A First Principle Study

2012 ◽  
Vol 507 ◽  
pp. 61-64 ◽  
Author(s):  
Ye Lu He ◽  
Ding Xing Liu ◽  
Yong Qu ◽  
Zhen Yao
Keyword(s):  
Hydrogen Storage ◽  
Density Functional ◽  
Hydrogen Molecule ◽  
Hydrogen Adsorption ◽  
Density Functional Theory Calculations ◽  
Hydrogen Storage Material ◽  
Storage Material ◽  
Promising Candidate ◽  
Functional Theory ◽  
Doped Graphene

The adsorption hydrogen molecule on intrinsic and Al-doped graphene was studied by density functional theory calculations. The results show that the intrinsic graphene is not an ideal hydrogen storage material. Compared with the intrinsic, H2 molecules are stongly adsorbed onto the Al-doped graphene with higher adsorbed energy and shorter distance between H2 and surface. The band structure and density of states results show that between hydrogen and other atoms, the charge transfers are apparent increased. All are help for hydrogen adsorption. Therefore, Al-doped graphene is a promising candidate for hydrogen storage material.

Effect of Hf doping on He behavior in Tritium storage material ZrCo

2021 ◽  
Author(s):  
Xianggang Kong ◽  
You Yu ◽  
yanhong shen ◽  
Jiangfeng Song
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Storage Material ◽  
Functional Theory ◽  
Dft Simulations ◽  
Tritium Storage

An exhaustive analysis based on density functional theory (DFT) simulations of the effect of the Hf doping on the helium behavior has been performed in ZrCo. The He impurities have...

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