The effect of defects on the catalytic activity of single Au atom supported carbon nanotubes and reaction mechanism for CO oxidation

2017 ◽  
Vol 19 (33) ◽  
pp. 22344-22354 ◽  
Author(s):  
Sajjad Ali ◽  
Tian Fu Liu ◽  
Zan Lian ◽  
Bo Li ◽  
Dang Sheng Su
Keyword(s):  
Carbon Nanotubes ◽  
Density Functional Theory ◽  
Catalytic Activity ◽  
Carbon Nanotube ◽  
Reaction Mechanism ◽  
Co Oxidation ◽  
Density Functional ◽  
Functional Theory ◽  
Single Walled Carbon Nanotube ◽  
Wales Defect

The mechanism of CO oxidation by O2 on a single Au atom supported on pristine, mono atom vacancy (m), di atom vacancy (di) and the Stone Wales defect (SW) on single walled carbon nanotube (SWCNT) surface is systematically investigated theoretically using density functional theory.

Covalent Bond Formation in Defected Nanopeapods Induces Local Deformations on Nanotube Walls

2006 ◽  
Vol 963 ◽  
Author(s):  
Takashi Yumura ◽  
Miklos Kertesz
Keyword(s):  
Carbon Nanotubes ◽  
Density Functional Theory ◽  
Carbon Nanotube ◽  
Dft Calculations ◽  
Density Functional ◽  
Bond Formation ◽  
Covalent Bond ◽  
Functional Theory ◽  
Single Walled Carbon Nanotube ◽  
Covalent Bond Formation

ABSTRACTProperties of defected nanopeapods, in which a defected C60 cage with a C1–C59 topology is encapsulated inside a (10,10) single walled carbon nanotube, have been analyzed using density functional theory (DFT) calculations. When new CC bonds are formed between the defected C60 and the nanotube, the CC network of the nanotube is perturbed near the binding site, and has butadiene and quinonoid perturbations. Such geometrical changes could play an important role in the selective functionalizations of carbon nanotubes.

TRANSPORT PROPERTIES OF SINGLE-WALLED CARBON NANOTUBE WITH INTRAMOLECULAR JUNCTIONS

2010 ◽  
Vol 24 (24) ◽  
pp. 2445-2455 ◽  
Author(s):  
HUI ZENG ◽  
HUIFANG HU ◽  
JIANWEI WEI ◽  
ZHIYONG WANG
Keyword(s):  
Carbon Nanotubes ◽  
Density Functional Theory ◽  
Carbon Nanotube ◽  
Transport Properties ◽  
Electronic Transport ◽  
Density Functional ◽  
Topological Defects ◽  
Functional Theory ◽  
Single Walled Carbon Nanotube ◽  
Non Equilibrium Green’S Function

Using density-functional theory (DFT) combined with non-equilibrium Green's function (NEGF), we have investigated the transport properties of carbon nanotubes with S–S, M–S, and M–M heterojunctions. The results show that the local states associated with topological defects arise at the junctions. The position and width of local states strongly depend on the configurations of the topological defects and their arrangement. The (7, 0)–(8, 0) and (8, 0)–(9, 0) heterojunctions present semiconducting characteristics. The (6, 0)–(9, 0) heterojunction maintains metallic properties. However, the 5/6/6/7 defects in the nanostructure decrease the electronic transport. More importantly, our results indicate that the I–V characteristics of the heterojunctions could be effectively controlled by gate voltage.

Oxygen reduction reaction mechanism on P, N co-doped graphene: a density functional theory study

2019 ◽  
Vol 43 (48) ◽  
pp. 19308-19317 ◽  
Author(s):  
Zhao Liang ◽  
Chao Liu ◽  
Mingwei Chen ◽  
Xiaopeng Qi ◽  
Pramod Kumar U. ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Catalytic Activity ◽  
Reaction Mechanism ◽  
Dft Calculations ◽  
Density Functional ◽  
Reduction Reaction ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Doped Graphene ◽  
Co Doped

DFT calculations confirmed that the P–N coupled site changed the ORR pathway and improved the catalytic activity compared with single doping.

Reaction mechanism for CO oxidation on Cu(311): A density functional theory study

2012 ◽  
Vol 258 (8) ◽  
pp. 3980-3985 ◽  
Author(s):  
Shuping Liu ◽  
Peng Jin ◽  
Ce Hao ◽  
Donghui Zhang ◽  
Xueming Yang ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Reaction Mechanism ◽  
Co Oxidation ◽  
Density Functional ◽  
Density Functional Theory Study ◽  
Functional Theory
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