First principle study of reversible hydrogen storage in Sc grafted Calix[4]arene and Octamethylcalix[4]arene

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.

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Silicon Nanotube as a Promising Candidate for Hydrogen Storage: From the First Principle Calculations to Grand Canonical Monte Carlo Simulations

The Journal of Physical Chemistry C ◽

10.1021/jp711754h ◽

2008 ◽

Vol 112 (14) ◽

pp. 5598-5604 ◽

Cited By ~ 81

Author(s):

Jianhui Lan ◽

Daojian Cheng ◽

Dapeng Cao ◽

Wenchuan Wang

Keyword(s):

Monte Carlo ◽

Hydrogen Storage ◽

Monte Carlo Simulations ◽

First Principle ◽

Grand Canonical Monte Carlo ◽

Promising Candidate ◽

First Principle Calculations ◽

Silicon Nanotube ◽

Grand Canonical

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Multifunctional Porous Graphene for Nanoelectronics and Hydrogen Storage: New Properties Revealed by First Principle Calculations

Journal of the American Chemical Society ◽

10.1021/ja100156d ◽

2010 ◽

Vol 132 (9) ◽

pp. 2876-2877 ◽

Cited By ~ 245

Author(s):

Aijun Du ◽

Zhonghua Zhu ◽

Sean C. Smith

Keyword(s):

Hydrogen Storage ◽

First Principle ◽

Porous Graphene ◽

First Principle Calculations

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First principle study on cobalt-decorated graphyne for hydrogen storage

Fullerenes Nanotubes and Carbon Nanostructures ◽

10.1080/1536383x.2018.1458024 ◽

2018 ◽

Vol 26 (10) ◽

pp. 643-648 ◽

Cited By ~ 4

Author(s):

Juan Ren ◽

Ning C. Zhang ◽

Qi J. Liu ◽

Bin Tang

Keyword(s):

Hydrogen Storage ◽

First Principle

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Simulation for Hydrogen Absorption on Single Wall Carbon Nanotubes Using the First Principle

Advanced Materials Research ◽

10.4028/www.scientific.net/amr.472-475.1787 ◽

2012 ◽

Vol 472-475 ◽

pp. 1787-1791

Author(s):

A Qing Chen ◽

Qing Yi Shao ◽

Li Wang

Keyword(s):

Carbon Nanotubes ◽

Hydrogen Storage ◽

Hydrogen Absorption ◽

Density Functional ◽

Storage Capacity ◽

Single Wall Carbon Nanotubes ◽

First Principle ◽

Hydrogen Storage Capacity ◽

Functional Theory ◽

Single Wall Carbon

The hydrogen storage on single wall carbon is studied by using the first principle based on density functional theory (DFT). It concludes that the adsorption of hydrogen on the bare distorted single carbon nanotubes (SWNTs) can be enhanced dramatically when the single wall carbon nanotubes are rotated along the tubs axis. On the other hand, it suggests that the hydrogen storage capacity of SWNTs depend on the deformation angles.

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