New capability of graphene as hydrogen storage by Si and/or Ge doping: Density functional theory

2020 ◽  
Vol 45 (43) ◽  
pp. 23048-23055
Author(s):  
Milad Ghanbari ◽  
Sadegh Afshari ◽  
S. Ahmad Nabavi Amri
Keyword(s):  
Density Functional Theory ◽  
Hydrogen Storage ◽  
Density Functional ◽  
Doping Density ◽  
Functional Theory ◽  
Ge Doping

Reversible hydrogen storage in pristine and Li decorated 2D boron hydride

2018 ◽  
Vol 20 (48) ◽  
pp. 30304-30311 ◽  
Author(s):  
Long Chen ◽  
Xianfei Chen ◽  
Chao Duan ◽  
Yi Huang ◽  
Qian Zhang ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Hydrogen Storage ◽  
Density Functional ◽  
Two Dimensional ◽  
Boron Hydride ◽  
Storage Medium ◽  
Functional Theory ◽  
Hydrogen Storage Medium

Motived by the recent experimental fabrication of two-dimensional boron hydride (BH) sheets (Nishino et al., J. Am. Chem. Soc. 2017, 139, 13761), we explore the feasibility of pristine and Li doped BH sheets as a hydrogen storage medium within the framework of density functional theory.

Studies on the Hydrogen Storage of Magnesium Nanowires by Density Functional Theory

2009 ◽  
Vol 113 (7) ◽  
pp. 3007-3013 ◽  
Author(s):  
Lanlan Li ◽  
Bo Peng ◽  
Weiqiang Ji ◽  
Jun Chen
Keyword(s):  
Density Functional Theory ◽  
Hydrogen Storage ◽  
Density Functional ◽  
Functional Theory

Hydrogen Storage in MOF-5 with Fluorine Substitution: A van der Waals Density Functional Theory Study

2013 ◽  
Vol 716 ◽  
pp. 244-247 ◽  
Author(s):  
Yue Huang ◽  
San Huang Ke
Keyword(s):  
Density Functional Theory ◽  
Hydrogen Storage ◽  
Density Functional ◽  
Van Der Waals ◽  
Functional Theory ◽  
Fluorine Substitution ◽  
Hydrogen Molecules ◽  
The Density Functional Theory ◽  
Metal Organic ◽  
Organic Linker

Physisorption of hydrogen molecules in metal-organic frameworks (MOFs) provides a promising way for hydrogen storage, in which the van der Waals (vdW) interaction plays an important role but cannot be described by the density functional theory (DFT). Using the vdW density functional (vdW-DF) method, we perform ab initio calculations for the MOF-5 crystal with one or multiple H2 adsorbed in its primitive cell. It is found that the binding with the organic linker is much smaller than with the metal oxide corner, which limits the H2 loading. We show that this can be improved significantly (from 5.50 to 10.39 kJ/mol) by replacing the H atoms of the organic linker with F atoms which causes extra electrostatic interaction.

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