scholarly journals Density functional theory study of hydrogen storage by spillover on graphene and boron nitride sheet: doping effect and the kinetic issues

2012 ◽  
Author(s):  
Hongyu Wu
Keyword(s):  
Density Functional Theory ◽  
Boron Nitride ◽  
Hydrogen Storage ◽  
Density Functional ◽  
Doping Effect ◽  
Density Functional Theory Study ◽  
Functional Theory

A density functional theory study on CO2 capture and activation by graphene-like boron nitride with boron vacancy

2011 ◽  
Vol 175 (1) ◽  
pp. 271-275 ◽  
Author(s):  
Yan Jiao ◽  
Aijun Du ◽  
Zhonghua Zhu ◽  
Victor Rudolph ◽  
Gao Qing (Max) Lu ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Boron Nitride ◽  
Co2 Capture ◽  
Density Functional ◽  
Density Functional Theory Study ◽  
Functional Theory

Density Functional Theory study of the hydrogen storage in a vacancy zone of an iron–nickel cell

2014 ◽  
Vol 39 (16) ◽  
pp. 8744-8748 ◽  
Author(s):  
G. Canto ◽  
I. Salazar-Ehuan ◽  
J. González-Sánchez ◽  
A. Tapia ◽  
R. Quijano ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Hydrogen Storage ◽  
Density Functional ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Iron Nickel

A new strategy for hydrogen storage using BNNS: simultaneous effects of doping and charge modulation

RSC Advances ◽  
2016 ◽  
Vol 6 (63) ◽  
pp. 58458-58468 ◽  
Author(s):  
Abdolvahab Seif ◽  
Khaled Azizi
Keyword(s):  
Density Functional Theory ◽  
Boron Nitride ◽  
Hydrogen Storage ◽  
Density Functional ◽  
Hydrogen Molecule ◽  
Dft Method ◽  
Functional Theory ◽  
Boron Nitride Nanosheets ◽  
New Strategy ◽  
Charge Modulation

The adsorption behavior of hydrogen molecule (H2) on neutral and charged states of C-, Si- and P-doped boron nitride nanosheets (BNNSs), is investigated using density functional theory (DFT) method.

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