Adsorption and desorption behavior of titanium-decorated polycrystalline graphene toward hydrogen storage: a molecular dynamics study

Hydrogen storage in a metallic nanoparticle was simulated by classical molecular dynamics. Distribution of hydrogen atoms inside nanoparticle was investigated by changing length and energy parameters of metal– H bonds. Hydrogen atoms diffused into the particle and distributed homogeneously in case of weak metal– H bonds. In case of strong metal– H bonds, a hydrogen-rich surface layer was observed which suppresses the inward diffusion of hydrogen atoms. Structural modification of nanoparticle accompanied by grain boundary formation due to hydrogen loading was also observed. These variations in dynamical and structural features are considered to affect the hydrogen storage properties in nanoparticles.

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Effects of the N, O, and S heteroatoms on the adsorption and desorption of asphaltenes on silica surface: A molecular dynamics simulation

Fuel ◽

10.1016/j.fuel.2018.11.135 ◽

2019 ◽

Vol 240 ◽

pp. 252-261 ◽

Cited By ~ 20

Author(s):

Yun Bai ◽

Hong Sui ◽

Xiaoyan Liu ◽

Lin He ◽

Xingang Li ◽

...

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Silica Surface ◽

Dynamics Simulation ◽

Adsorption And Desorption

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Molecular Insights into Cage Occupancy of Hydrogen Hydrate: A Computational Study

Processes ◽

10.3390/pr7100699 ◽

2019 ◽

Vol 7 (10) ◽

pp. 699 ◽

Cited By ~ 2

Author(s):

Ma ◽

Zhong ◽

Liu ◽

Zhong ◽

Yan ◽

...

Keyword(s):

Molecular Dynamics ◽

Hydrogen Storage ◽

Molecular Dynamics Simulations ◽

Density Functional ◽

Storage Capacity ◽

Computational Study ◽

Density Functional Theory Calculations ◽

Hydrogen Storage Capacity ◽

Large Cage ◽

Dynamics Simulations

Density functional theory calculations and molecular dynamics simulations were performed to investigate the hydrogen storage capacity in the sII hydrate. Calculation results show that the optimum hydrogen storage capacity is ~5.6 wt%, with the double occupancy in the small cage and quintuple occupancy in the large cage. Molecular dynamics simulations indicate that these multiple occupied hydrogen hydrates can occur at mild conditions, and their stability will be further enhanced by increasing the pressure or decreasing the temperature. Our work highlights that the hydrate is a promising material for storing hydrogen.

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Molecular Dynamics Simulations on Hydrogen Adsorption in Li Doped Single Walled Carbon Nanotube

Advanced Materials Research ◽

10.4028/www.scientific.net/amr.550-553.2712 ◽

2012 ◽

Vol 550-553 ◽

pp. 2712-2718

Author(s):

Li Li Wang ◽

Yong Jian Tang ◽

Chao Yang Wang ◽

Jian Bo Liu

Keyword(s):

Molecular Dynamics ◽

Hydrogen Storage ◽

First Principles ◽

Alkali Metals ◽

Hydrogen Adsorption ◽

Dynamics Simulation ◽

Single Wall Carbon Nanotubes ◽

Density Analysis ◽

Dynamics Simulations ◽

First Principles Molecular Dynamics

This work presents a first-principles molecular dynamics study of hydrogen storage in Li doped single-wall carbon nanotubes (SWCNTs). The decomposition and adsorption between Li atom and H2 molecular are studied by bonds analysis and energy evolvement of interaction process. The modify effects of Li doped SWCNTs are studied by band structure and of states density analysis, as well as the structure transformation of SWCNTs. The enhanced hydrogen storage in Li doped SWCNTs at room temperature and common pressure is studied by first principles molecular dynamics simulation. The relationship between dope position of Li atoms and hydrogen storage also studied, and finally confirm the best dope position and provide a reference for the further research of alkali metals doped CNT.

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