COMPUTATIONAL STUDY OF HYDROGEN ADSORPTION ON POTASSIUM-DECORATED BORON NITRIDE NANOTUBES

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KHAN M.D. SHAHZAD; SHAHID KHAN MOHD

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Journal Paper

Paper Information

Journal: INTERNATIONAL NANO LETTERS (INL) Year:2012 | Volume:2 | Issue:2 Page(s): 1-7

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Title

COMPUTATIONAL STUDY OF HYDROGEN ADSORPTION ON POTASSIUM-DECORATED BORON NITRIDE NANOTUBES

Author(s)

KHAN M.D. SHAHZAD | SHAHID KHAN MOHD | Issue Writer Certificate

Keywords

POTASSIUM DECORATED

BORON NITRIDE NANOTUBES

SEMI-EMPIRICAL METHOD

HYDROGEN STORAGE

BINDING ENERGY

DENSITY OF STATES

Abstract

We have investigated the potassium-decorated BORON NITRIDE NANOTUBES for HYDROGEN STORAGE using semi-empirical AM1 method. The ultra narrow (3, 3) and (5, 0) BORON NITRIDE NANOTUBES of same diameter but of different chirality have been used. Both of them show HYDROGEN STORAGE greater than 8% by weight. DENSITY OF STATES have been calculated, and it is found that the presence of alpha density of state of potassium results in smaller energy gap; as a result of which, the conductivity of the potassium-decorated BORON NITRIDE NANOTUBES is enhanced as compared to pristine BORON NITRIDE NANOTUBES. Charge decomposition analysis showed that there is significant transfer of charge from adsorbate potassium to BORON NITRIDE NANOTUBES; the same is also confirmed by Mulliken population analysis. For same diameter, due to different electronic configuration, zigzag tube is found to be slightly more favorable for hydrogen adsorption. The results of the present simulation study suggest that the potassiumdecorated BORON NITRIDE NANOTUBES are good candidate for hydrogen adsorption.

Cites

A DFT STUDY OF INTERACTION OF HYDROGEN MOLECULES AND (5, 5) CARBON NANOTUBE WITH BIOINSPIRED FUNCTIONALIZATION

References

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APA: Copy

KHAN, M.D. SHAHZAD, & SHAHID KHAN, MOHD. (2012). COMPUTATIONAL STUDY OF HYDROGEN ADSORPTION ON POTASSIUM-DECORATED BORON NITRIDE NANOTUBES. INTERNATIONAL NANO LETTERS (INL), 2(2), 1-7. SID. https://sid.ir/paper/321381/en

Vancouver: Copy

KHAN M.D. SHAHZAD, SHAHID KHAN MOHD. COMPUTATIONAL STUDY OF HYDROGEN ADSORPTION ON POTASSIUM-DECORATED BORON NITRIDE NANOTUBES. INTERNATIONAL NANO LETTERS (INL)[Internet]. 2012;2(2):1-7. Available from: https://sid.ir/paper/321381/en

IEEE: Copy

M.D. SHAHZAD KHAN, and MOHD SHAHID KHAN, “COMPUTATIONAL STUDY OF HYDROGEN ADSORPTION ON POTASSIUM-DECORATED BORON NITRIDE NANOTUBES,” INTERNATIONAL NANO LETTERS (INL), vol. 2, no. 2, pp. 1–7, 2012, [Online]. Available: https://sid.ir/paper/321381/en

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