First principles DFT investigation of yttrium-doped graphene: Electronic structure and hydrogen storage

2014 ◽  
Author(s):  
Sameerah Desnavi ◽  
Brahmananda Chakraborty ◽  
Lavanya M. Ramaniah
Keyword(s):  
Electronic Structure ◽  
Hydrogen Storage ◽  
First Principles ◽  
Doped Graphene

Hydrogen storage on bare Cu atom and Cu-functionalized boron-doped graphene: A first principles study

2017 ◽  
Vol 42 (7) ◽  
pp. 4233-4243 ◽  
Author(s):  
Omar Faye ◽  
Ubong Eduok ◽  
Jerzy Szpunar ◽  
Barbara Szpunar ◽  
Almoustapha Samoura ◽  
...  
Keyword(s):  
Hydrogen Storage ◽  
First Principles ◽  
First Principles Study ◽  
Boron Doped ◽  
Doped Graphene

Electronic Structure from First-Principles of LiBH4·NH3, Sr(NH2BH3)2, and Li2Al(BH4)5·6NH3 for Hydrogen Storage Applications

2011 ◽  
Vol 115 (40) ◽  
pp. 20036-20042 ◽  
Author(s):  
Muhammad Ramzan ◽  
Fredrik Silvearv ◽  
Sébastien Lebègue ◽  
Rajeev Ahuja
Keyword(s):  
Electronic Structure ◽  
Hydrogen Storage ◽  
First Principles

Alloying Effect on the Electronic Structure of LaNi5-Based Hydrogen Storage Alloys

2005 ◽  
Vol 475-479 ◽  
pp. 3123-3126
Author(s):  
Yu Fang Lin ◽  
Dongliang Zhao ◽  
Xin Lin Wang
Keyword(s):  
Electronic Structure ◽  
Hydrogen Atom ◽  
Variational Method ◽  
Hydrogen Storage ◽  
First Principles ◽  
Alloying Elements ◽  
Hydrogen Storage Alloys ◽  
Alloying Effect ◽  
Discrete Variational Method

Employing the first principles discrete variational method(DVM), we investigated the electronic structure of LaNi5 hydrogen storage alloys containing various alloying elements, M=Mn,Fe,Co. The results showed that s electrons of H mainly interact with s electrons of hydride-non-forming element Ni, though hydride forming element La have stronger affinity to hydrogen atom. And alloying elements strengthened the bond between B-H, so decreased the capacity of doped-system.

First Principles Calculation of LaNi3 Type Hydrogen Storage Alloy Mg Atoms Occupying

2014 ◽  
Vol 1033-1034 ◽  
pp. 849-852
Author(s):  
Wei Gao ◽  
Fei Xie ◽  
Zi Tong Wen
Keyword(s):  
Electronic Structure ◽  
Size Effect ◽  
Hydrogen Storage ◽  
Total Energy ◽  
First Principles ◽  
Calculation Method ◽  
Major Determinant ◽  
Hydrogen Storage Alloy ◽  
First Principles Calculation

Using the first principles calculation method calculated the Mg substitutional atoms occupying law in LaNi3alloy. The results of total energy showed ,when Mg atoms occupy the bit of 6c,LaNi3alloy is more stable. And substitutional atoms tend to non adjacent. The result of size effect and electronic structure showed that ,the size effect is a major determinant of substitutional Mg substitutional atoms.

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