Argon and Nitrogen Physical Adsorption on Boron Nitride
نویسندگان
چکیده
منابع مشابه
Adsorption properties of nitrogen dioxide on hybrid carbon and boron-nitride nanotubes.
The properties of pristine carbon nanotubes (CNTs) can be modified in a number of different ways: covalent attachments, substitutional doping, induced defects, and non-covalent interactions with ligands. One unconventional approach is to combine CNTs with boron-nitride nanotubes (BNNTs) to form hybrid carbon and boron-nitride nanotube (CBNNT) materials. In this work, we perform a first-principl...
متن کاملHydrogen adsorption on nitrogen and boron doped graphene.
Hydrogen adsorption on boron and nitrogen doped graphene is investigated in detail by means of first-principles calculations. A comprehensive study is performed of the structural, electronic, and magnetic properties of chemisorbed hydrogen atoms and atom pairs near the dopant sites. The main effect of the substitutional atoms is charge doping which is found to greatly affect the adsorption proc...
متن کاملQuantum mechanical investigation of 4-hydroxy phenyl azobenzene adsorption on the boron nitride nanotubes
In this study, the adsorption of 4-hydroxy phenyl-azobenzene on the surface of (4, 0) zigzag open-end boron nitride nanotube (BNNT) has been investigated by quantum calculations. In order to find the preferred adsorption site, different positions and orientations were considered. The impacts of donor-acceptor electron delocalization on the structural and electronic properties and reactivity of ...
متن کاملQuetiapine Adsorption on the Surface of Boron Nitride Nanocage (B12N12): A Computational Study
In this research, IR and frontier molecular orbital (FMO) computations were employed for investigating the performance of B12N12 as a novel recognition element for fabrication of quetiapine thermal and electrochemical sensors. All of the computations were done by density functional theory method in the B3LYP/6-31G(d) level of theory and in the aqueous ph...
متن کاملQuantum mechanical investigation of 4-hydroxy phenyl azobenzene adsorption on the boron nitride nanotubes
In this study, the adsorption of 4-hydroxy phenyl-azobenzene on the surface of (4, 0) zigzag open-end boron nitride nanotube (BNNT) has been investigated by quantum calculations. In order to find the preferred adsorption site, different positions and orientations were considered. The impacts of donor-acceptor electron delocalization on the structural and electronic properties and reactivity of ...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: Adsorption Science & Technology
سال: 1987
ISSN: 0263-6174,2048-4038
DOI: 10.1177/0263617487004001-211