DFT investigation of NH₃, PH₃, and AsH₃ adsorptions on Sc-, Ti-, V-, and Cr-doped single-walled carbon nanotubes

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• 作者：Prayut Buasaeng^a ; Wandee Rakrai^a ; Banchob Wanno^b ; Chanukorn Tabtimsai^a ; ^{tabtimsai.c@gmail.com}
• 关键词：Adsorption ; Carbon nanotube ; DFT ; Gas adsorption ; Transition metal
• 刊名：Applied Surface Science
• 出版年：2017
• 出版时间：1 April 2017
• 年：2017
• 卷：400
• 期：Complete
• 页码：506-514
• 全文大小：3928 K
• 卷排序：400

文摘

Transition metal-doped single wall carbon nanotubes and their adsorption with NH3, PH3 and AsH3 molecules were investigated using a DFT method. Adsorptions of NH3, PH3 and AsH3 molecules on pristine single wall carbon nanotubeswere improved by transition metal doping. Structural and electronic properties of single wall carbon nanotubes were significantly changed by transition metal doping and gas adsorptions.