Ab initio study of hydrogen chemisorption in nitrogen-doped carbon nanotubes

2016 ◽  
Vol 18 (36) ◽  
pp. 25663-25670 ◽  
Author(s):  
Julian David Correa ◽  
Elizabeth Florez ◽  
Miguel Eduardo Mora-Ramos
Keyword(s):  
Carbon Nanotubes ◽  
First Principles ◽  
Density Functional ◽  
Periodic Boundary ◽  
Periodic Boundary Conditions ◽  
Hydrogen Chemisorption ◽  
Ab Initio Study ◽  
Functional Theory ◽  
Nitrogen Doped ◽  
Nitrogen Doped Carbon

The electronic structure of single walled nitrogen-doped carbon nanotubes is calculated by first principles using density functional theory within the supercell approach with periodic boundary conditions.

Studying of B, N, S, Si and P Doped (5, 5) Carbon Nanotubes by the Density Functional Theory

2012 ◽  
Vol 463-464 ◽  
pp. 1488-1492 ◽  
Author(s):  
Yan Li Wang ◽  
Ke He Su ◽  
Jun Ping Zhang
Keyword(s):  
Carbon Nanotubes ◽  
Density Functional Theory ◽  
Density Functional ◽  
Periodic Boundary ◽  
Energy Gap ◽  
Periodic Boundary Conditions ◽  
Functional Theory ◽  
Energy Gaps ◽  
The Density Functional Theory ◽  
Metal Conductivity

The B, N, S, Si and P atoms doped single walled (5, 5) carbon nanotubes were studied by density functional theory B3LYP/3-21G (d) with the periodic boundary conditions. The ultra long tube models were calculated and the structures, energies and the band structures were obtained. The N, Si and S doped nanotubes have narrow energy gap with metal conductivity whereas B and P doped nanotubes have overlapped energy gaps with or semi-metal conductivity.

Ab initio study on the stability of N-doped ZnO under high pressure

RSC Advances ◽  
2015 ◽  
Vol 5 (22) ◽  
pp. 16774-16779 ◽  
Author(s):  
Xiaojing Sha ◽  
Fubo Tian ◽  
Da Li ◽  
Defang Duan ◽  
Binhua Chu ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
High Pressure ◽  
First Principles ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Ab Initio Study ◽  
Functional Theory ◽  
Nitrogen Doped ◽  
Doped Zno ◽  
The Stability

We perform first-principles density functional theory calculations to examine the stability of nitrogen-doped wurtzite ZnO under pressure.

O2 and H2O2 transformation steps for the oxygen reduction reaction catalyzed by graphitic nitrogen-doped carbon nanotubes in acidic electrolyte from first principles calculations

2015 ◽  
Vol 17 (34) ◽  
pp. 21950-21959 ◽  
Author(s):  
Yuhang Li ◽  
Guoyu Zhong ◽  
Hao Yu ◽  
Hongjuan Wang ◽  
Feng Peng
Keyword(s):  
Carbon Nanotubes ◽  
Oxygen Reduction Reaction ◽  
Oxygen Reduction ◽  
First Principles ◽  
Reduction Reaction ◽  
First Principles Calculations ◽  
Nitrogen Doped ◽  
Acidic Electrolyte ◽  
Nitrogen Doped Carbon ◽  
Mixed Mechanism

DFT calculations reveal a mixed mechanism for the oxygen reduction reaction catalyzed by nitrogen-doped carbon nanotubes in acidic electrolyte.

First-Principles Study of Interaction of Lithium Atoms with (3, 3) Carbon Nanotubes

2014 ◽  
Vol 687-691 ◽  
pp. 4311-4314 ◽  
Author(s):  
Shun Fu Xu ◽  
Ling Min Li
Keyword(s):  
Carbon Nanotubes ◽  
First Principles ◽  
Density Functional ◽  
Vacancy Defect ◽  
Single Wall Carbon Nanotubes ◽  
Generalized Gradient ◽  
Hydrogen Atoms ◽  
Functional Theory ◽  
Vacancy Defects ◽  
Adsorption Mechanisms

In this paper, we have employed first-principles calculations to investigate the adsorption mechanisms of one lithium atom on the sidewalls of 1/2/3 H-adsorbed indefective/defective (3, 3) single-wall carbon nanotubes (CNTs) which have vacancy defects. Our calculations are performed within density functional theory (DFT) under the generalized gradient approximation (GGA) of Perdew, Burke, and Ernzerhof (PBE).Our results show that the lithium atoms strongly binds to the H-adsorbed (3, 3) nanotube. Lithium atoms can chemically adsorb on (3, 3) nanotube with the vacancy defect (MVD) without any energy barrier. The lithium adsorption will enhance the electrical conductivity of the nanotube. Further more, the structure of the (3, 3) nanotube with the MVD and hydrogen atoms will become more stable after the three kinds of lithium adsorption.

The adsorption of divalent heavy metal ions on (8,0) carbon nanotubes: The first-principles study

2020 ◽  
Vol 34 (32) ◽  
pp. 2050368
Author(s):  
Z. Zhu ◽  
L. An ◽  
T. Chen ◽  
X. Jia
Keyword(s):  
Carbon Nanotubes ◽  
Heavy Metal ◽  
Metal Ions ◽  
First Principles ◽  
Industrial Wastewater ◽  
Heavy Metal Ions ◽  
Density Functional ◽  
Physical Adsorption ◽  
Functional Theory ◽  
Sensing Material

In order to explore new ways to detect and remove heavy metal ions from industrial wastewater, the first-principles method based on density functional theory has been used to investigate the performance of carbon nanotubes (CNTs) in adsorbing divalent heavy metal ions which include Zn[Formula: see text], Cu[Formula: see text], Pb[Formula: see text] and Sn[Formula: see text]. Results show that the adsorption of Zn[Formula: see text] on CNTs is weak and only physical adsorption forms between them. However, for Cu[Formula: see text], Pb[Formula: see text] and Sn[Formula: see text], the final adsorption distance with CNTs is greatly decreased, and the adsorption energy and charge transfer amount with CNTs are significantly increased. In addition, the charge density of Cu[Formula: see text], Pb[Formula: see text] and Sn[Formula: see text] overlaps effectively with that of CNTs. These indicate the formation of strong chemisorption between these ions and CNTs. Therefore, CNTs could be used as a sensing material to detect and remove Cu[Formula: see text], Pb[Formula: see text] and Sn[Formula: see text] from wastewater. The research provides theoretical guidance for the application of CNTs in heavy metal ions treatment.

Theoretical Study of Atoms Filled in Carbon Nanotubes

2016 ◽  
Vol 13 (10) ◽  
pp. 6974-6977
Author(s):  
Shuwen Cui ◽  
Weiwei Liu ◽  
Xiaosong Wang
Keyword(s):  
Carbon Nanotubes ◽  
First Principles ◽  
Density Functional ◽  
Theoretical Study ◽  
Local Density ◽  
First Principles Calculations ◽  
Functional Theory ◽  
One Dimensional ◽  
Local Density Functional Theory ◽  
Foreign Materials

The nano-sized quasi-one dimensional hollow cores of carbon nanotubes make it possible for them to be filled with and wetted by foreign materials. With C, S and Se atoms as example, we have studied the filling and wetting of these atoms into carbon nanotubes from local density functional theory in first principles calculations. The results suggest that the effect of nanotube length is negligible when it exceeds 3.6 Å, there is a relation between nanotube diameter and filling and wetting. Our studies would be important implications for the further use of carbon nanotubes.

Sign in / Sign up

Export Citation Format

Share Document