Boron‐ and nitrogen‐doped penta‐graphene as a promising material for hydrogen storage: A computational study

2019 ◽  
Vol 43 (9) ◽  
pp. 4867-4878 ◽  
Author(s):  
Nadaraj Sathishkumar ◽  
Shiuan‐Yau Wu ◽  
Hsin‐Tsung Chen
Keyword(s):  
Hydrogen Storage ◽  
Computational Study ◽  
Promising Material ◽  
Nitrogen Doped

Trapping and sensing of hazardous insecticides by chemically modified single walled carbon nanotubes

2017 ◽  
Vol 19 (35) ◽  
pp. 24059-24066 ◽  
Author(s):  
Arkamita Bandyopadhyay ◽  
Dibyajyoti Ghosh ◽  
Swapan K. Pati
Keyword(s):  
Carbon Nanotubes ◽  
Transition Metal ◽  
Computational Study ◽  
Single Walled Carbon Nanotubes ◽  
Ambient Condition ◽  
Nitrogen Doped ◽  
Chemically Modified ◽  
Nitrogen Doped Carbon ◽  
Walled Carbon Nanotubes ◽  
Incorporated Nitrogen

Computational study demonstrates transition metal incorporated nitrogen doped carbon nanotubes can efficiently trap various harmful insecticides at ambient condition.

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

Processes ◽  
2019 ◽  
Vol 7 (10) ◽  
pp. 699 ◽  
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.

Remarkable hydrogen storage on Sc2B42+ cluster: A computational study

Vacuum ◽  
2018 ◽  
Vol 149 ◽  
pp. 134-139 ◽  
Author(s):  
Chen Guo ◽  
Chong Wang
Keyword(s):  
Hydrogen Storage ◽  
Computational Study ◽  
Cluster A

Nitrogen doped porous carbon derived from EDTA: Effect of pores on hydrogen storage properties

2018 ◽  
Vol 43 (17) ◽  
pp. 8385-8394 ◽  
Author(s):  
Tapas K. Das ◽  
Seemita Banerjee ◽  
P. Sharma ◽  
V. Sudarsan ◽  
P.U. Sastry
Keyword(s):  
Hydrogen Storage ◽  
Porous Carbon ◽  
Hydrogen Storage Properties ◽  
Nitrogen Doped ◽  
Storage Properties
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