Hydrogen Adsorption Storage on Single-Walled Carbon Nanotube Arrays by a Combination of Classical Potential and Density Functional Theory

2003 ◽  
Vol 107 (21) ◽  
pp. 4942-4950 ◽  
Author(s):  
Xianren Zhang ◽  
Dapeng Cao ◽  
Jianfeng Chen
Keyword(s):  
Density Functional Theory ◽  
Carbon Nanotube ◽  
Density Functional ◽  
Hydrogen Adsorption ◽  
Nanotube Arrays ◽  
Functional Theory ◽  
Single Walled Carbon Nanotube ◽  
Single Walled Carbon ◽  
Carbon Nanotube Arrays ◽  
Classical Potential

Probing hydrogen adsorption behaviors of Ti- and Ni-decorated carbon nanotube by density functional theory

2017 ◽  
Vol 16 (07) ◽  
pp. 1750065 ◽  
Author(s):  
Feng Mei ◽  
Xinguo Ma ◽  
Yeguang Bie ◽  
Guowang Xu
Keyword(s):  
Density Functional Theory ◽  
Carbon Nanotube ◽  
Density Functional ◽  
Hydrogen Adsorption ◽  
High Capacity ◽  
Adsorption Properties ◽  
Van Der Waals Interactions ◽  
Functional Theory ◽  
Single Walled Carbon Nanotube ◽  
Single Walled Carbon

The hydrogen adsorption properties of Ti and Ni atoms as media on single-walled carbon nanotube (SWCNT) have been studied by density functional theory (DFT) incorporating a pragmatic method to correctly describe van der Waals interactions. The results show that both Ti and Ni atoms can reliably adhere to single-walled carbon nanotube, respectively, making strong TM[Formula: see text]C bonds. Meantime, it is found that the average adsorption energies of H2 by Ti and Ni atoms are decreased with the increase of the amount of H2 adsorption. Ti or Ni atoms can bind up to no more than six H2 molecules on a carbon nanotube. It is inferred that these transition metals (TMs) can adsorb molecular hydrogen through likely Kubas-type interaction. By comparing the interaction energies among TM and H atoms, it can be identified that the hydrogen adsorption properties of Ti atoms are superior to those of Ni atoms at certain conditions. The present investigation is useful in the wider development of carbon-based nanomaterials as potential high-capacity H2 storage media.

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