First-principles study of CO and NO adsorption on transition metals doped (8,0) boron nitride nanotube

2012 ◽  
Vol 258 (17) ◽  
pp. 6391-6397 ◽  
Author(s):  
You Xie ◽  
Yi-Ping Huo ◽  
Jian-Min Zhang
Keyword(s):  
Transition Metals ◽  
Boron Nitride ◽  
First Principles ◽  
Boron Nitride Nanotube ◽  
No Adsorption ◽  
First Principles Study

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

Effect of 3d-transition metals doped in ZnO monolayers on the CO2 electrochemical reduction to valuable products: first principles study

2021 ◽  
Vol 550 ◽  
pp. 149380
Author(s):  
Pornsawan Sikam ◽  
Kaito Takahashi ◽  
Thantip Roongcharoen ◽  
Thanadol Jitwatanasirikul ◽  
Chirawat Chitpakdee ◽  
...  
Keyword(s):  
Transition Metals ◽  
Electrochemical Reduction ◽  
First Principles ◽  
First Principles Study

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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