scholarly journals First-Principles Calculations for Adsorption of HF, COF2, and CS2 on Pt-Doped Single-Walled Carbon Nanotubes

ACS Omega ◽  
2021 ◽  
Vol 6 (37) ◽  
pp. 23776-23781
Author(s):  
Zhengqin CAO ◽  
Xiaoyu WU ◽  
Gang WEI ◽  
Gang HU ◽  
Qiang YAO ◽  
...  
Keyword(s):  
Carbon Nanotubes ◽  
First Principles ◽  
Single Walled Carbon Nanotubes ◽  
First Principles Calculations ◽  
Single Walled Carbon ◽  
Walled Carbon Nanotubes

scholarly journals Dissociative adsorption of O2 on negatively charged nitrogen-doped single-walled carbon nanotubes: first-principles calculations

RSC Advances ◽  
2016 ◽  
Vol 6 (87) ◽  
pp. 84155-84163 ◽  
Author(s):  
Divya Srivastava ◽  
Kari Laasonen
Keyword(s):  
Carbon Nanotubes ◽  
Dft Calculations ◽  
First Principles ◽  
Single Walled Carbon Nanotubes ◽  
Dissociative Adsorption ◽  
First Principles Calculations ◽  
Nitrogen Doped ◽  
Single Walled Carbon ◽  
Additional Charges ◽  
Walled Carbon Nanotubes

Spin unrestricted DFT calculations have been used to study the molecular and dissociative adsorption of O2 on achiral substitutional nitrogen-doped single-walled carbon nanotubes with and without additional charges.

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