Effect of boron substitution on hydrogen storage in Ca/DCV graphene: A first-principle study

2019 ◽  
Vol 44 (50) ◽  
pp. 27511-27528 ◽  
Author(s):  
Esra Eroglu ◽  
Sezgin Aydin ◽  
Mehmet Şimşek
Keyword(s):  
Hydrogen Storage ◽  
First Principle ◽  
Boron Substitution

Ruthenium decorated boron-doped carbon nanotube for hydrogen storage: A first-principle study

2019 ◽  
Vol 44 (51) ◽  
pp. 27853-27861 ◽  
Author(s):  
Pei Liu ◽  
Jiawei Liang ◽  
Ruihao Xue ◽  
Quanpei Du ◽  
Mingrui Jiang
Keyword(s):  
Carbon Nanotube ◽  
Hydrogen Storage ◽  
First Principle ◽  
Boron Doped

DFT study of hydrogen storage on the metallic decoration of boron substitution on zeolite templated carbon vacancy

2020 ◽  
Vol 45 (38) ◽  
pp. 19505-19515
Author(s):  
Frank J. Isidro-Ortega ◽  
Juan H. Pacheco-Sánchez ◽  
Abraham González-Ruíz ◽  
R. Alejo
Keyword(s):  
Hydrogen Storage ◽  
Dft Study ◽  
Carbon Vacancy ◽  
Templated Carbon ◽  
Boron Substitution

Design of Potential Hydrogen-Storage Materials Using First-Principle Density-Functional Calculations

2004 ◽  
Vol 4 (3) ◽  
pp. 471-477 ◽  
Author(s):  
P. Vajeeston ◽  
P. Ravindran ◽  
R. Vidya ◽  
H. Fjellvåg ◽  
A. Kjekshus
Keyword(s):  
Hydrogen Storage ◽  
Density Functional Calculations ◽  
Density Functional ◽  
First Principle ◽  
Hydrogen Storage Materials ◽  
Storage Materials

First-Principle Calculation for a Novel Hydrogen Storage Material Mg2Ni and its Substitutes

2013 ◽  
Vol 781-784 ◽  
pp. 19-23 ◽  
Author(s):  
Ying Liu ◽  
Ling Peng Meng ◽  
Shi Jun Zheng ◽  
Shao Wen Zhang
Keyword(s):  
Hydrogen Storage ◽  
Hydrogenation Reaction ◽  
First Principle ◽  
Practical Application ◽  
Hydrogen Storage Material ◽  
Storage Material ◽  
Principle Calculation ◽  
First Principle Calculation ◽  
Pseudopotential Theory ◽  
The Stability

A novel hydrogen storage material Mg2Ni has been studied by the first-principle methods based on plane-wave pseudopotential theory. The corresponding electronic structure of hydrogen storage materials, Mg2Ni, Mg12Ni5M1(M = Mn and Cu), and their hydride have also been investigated. The enthalpy of hydrogenation reaction is-65.07kJ/mol (H2), which is in line with the experimental results. The stability of the new hydride alloy increased by substitution with Cu, and a small amount of alternative might be preventing powdering after several cycles. The Mn atom substitutes Ni atom of hydride alloy which would weaken the H-Ni bond, and the temperature of desorption decreased. The results will play an important role in practical application.

DFT Study of Hydrogen Storage by Spillover on Graphene with Boron Substitution

2011 ◽  
Vol 115 (18) ◽  
pp. 9241-9249 ◽  
Author(s):  
Hong-Yu Wu ◽  
Xiaofeng Fan ◽  
Jer-Lai Kuo ◽  
Wei-Qiao Deng
Keyword(s):  
Hydrogen Storage ◽  
Dft Study ◽  
Boron Substitution
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