Hydrogen Saturation Limit of Ti-Doped BN Nanotube With B-N Defects: An Insight From DFT Calculations

Hydrogen Saturation Limit of Ti-Doped BN Nanotube With B-N Defects: An Insight From DFT Calculations

Ti-decorated (10,0) single-walled BN nanotubes (BNNTs) with B-N defects was fully examined by density functional theory (DFT). According to DFT formalisms, the HOMO-LUMO gap found for the Ti-BNNTs is small compared to that of a wide-gap semiconducting pristine BNNT. The Ti atom does not form any clu...

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書目詳細資料
主要作者:	Mananghaya, Michael Rivera
格式:	text
出版:	Archīum Ateneo 2018
主題:	Adsorption Density functional theory Hydrogen storage Ti-doped BN nanotube Chemistry Physics
在線閱讀:	https://archium.ateneo.edu/physics-faculty-pubs/89 https://www.sciencedirect.com/science/article/abs/pii/S0360319918311613
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