First-principles study of CO catalytic oxidation on Pd-doped single wall boron nitride nanotube

2017 ◽  
Vol 1115 ◽  
pp. 37-44 ◽  
Author(s):  
Hong Xu ◽  
Ke Ni ◽  
Xiao-kun Li ◽  
Sheng Zhu ◽  
Guo-hong Fan
Keyword(s):  
Boron Nitride ◽  
Catalytic Oxidation ◽  
First Principles ◽  
Boron Nitride Nanotube ◽  
First Principles Study ◽  
Co Catalytic Oxidation

POLARIZABILITY AND SHIELDING OF COAXIAL HYBRID DOUBLE-WALLED NANOTUBES: A FIRST-PRINCIPLES STUDY

2008 ◽  
Vol 07 (04) ◽  
pp. 793-803
Author(s):  
NUANXIANG LI ◽  
QUNXIANG LI ◽  
HAIBIN SU ◽  
Q. W. SHI ◽  
JINLONG YANG
Keyword(s):  
Carbon Nanotube ◽  
Boron Nitride ◽  
Electric Field ◽  
Electronic Properties ◽  
External Electric Field ◽  
First Principles ◽  
Electronic Structures ◽  
Outer Tube ◽  
Boron Nitride Nanotube ◽  
First Principles Study

First-principles studies on electronic structures, transverse polarizability, and shielding of two coaxial hybrid double-walled nanotubes consisting of carbon nanotube (CNT) and boron nitride nanotube (BNNT), namely CNT@BNNT and BNNT@CNT, are conducted. The interaction between inner and outer tubes is considerably weak. The polarizability of single-walled CNT is larger than that of single-walled BNNT due to the different electronic properties. In BNNT@CNT, the outer CNT with delocalized π-electrons character demonstrates a nearly complete shielding with the order of 90% of the inner BNNT from the transverse external electric field, while the outer BNNT has a relative small shielding of about 40% for the inner CNT in CNT@BNNT system. Moreover, the shielding of the outer tube can be appreciably enhanced by increasing the intertube separation.

First-principles study of transport of V doped boron nitride nanotube

2008 ◽  
Vol 372 (34) ◽  
pp. 5609-5613 ◽  
Author(s):  
K.L. Yao ◽  
Y. Min ◽  
Z.L. Liu ◽  
H.G. Cheng ◽  
S.C. Zhu ◽  
...  
Keyword(s):  
Boron Nitride ◽  
First Principles ◽  
Boron Nitride Nanotube ◽  
First Principles Study

CO catalytic oxidation on Al-doped graphene-like ZnO monolayer sheets: a first-principles study

2015 ◽  
Vol 3 (38) ◽  
pp. 9964-9972 ◽  
Author(s):  
Dongwei Ma ◽  
Qinggao Wang ◽  
Tingxian Li ◽  
Zhenjie Tang ◽  
Gui Yang ◽  
...  
Keyword(s):  
Catalytic Oxidation ◽  
First Principles ◽  
First Principles Study ◽  
Co Catalytic Oxidation ◽  
Doped Graphene

Three mechanisms for CO catalytic oxidation on Al-doped g-ZnO monolayer sheets were comparably studied, among which the Eley–Rideal mechanism is both energetically and dynamically more favorable.

First-principles study of plutonium adsorption on perfect and defective graphene and hexagonal boron nitride

2018 ◽  
Vol 5 (5) ◽  
pp. 055041 ◽  
Author(s):  
Shujing Li ◽  
Mei Zhou ◽  
Menglei Li ◽  
Xiaohui Wang ◽  
Fawei Zheng ◽  
...  
Keyword(s):  
Boron Nitride ◽  
First Principles ◽  
Hexagonal Boron Nitride ◽  
First Principles Study ◽  
Defective Graphene
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