Hydrogen Storage on Boron and Nitrogen doped SilconCarbi deNanotubes: A first principle study

Hydrogen is bein g considered as an imp ortant element for future energy sc hemes becau se of its efficiency,abundance, and environm ental friend liness.materialSilicon carbide nanotubes (SiCNTs) have be en successfully first synthesized in ۲۰۰۱ with a Si to C ratio of ۱:۱ via the reacti on of Si with multi-walled CNTs[۱]. All SiCN Tsare semi conductors and the band gap increases with increasing na notubediam eter [۲,۳].In this work, we present a detailed first- principle analysis of Hydro gen molecular adsorption on a ty pical pristine zigzag (۷, ۰) SiCN Tand its corresponding NC (aN ato m occupyin g a Carbon atom site) and BC (a B atom occupying a Car bon atom si te) doped nanotubes, by using the supercelld ensity-functional theory (DFT).

کلیدواژه ها:

Adsorption ، Silicon carbide nanotubes ، dop e ، Hydrogen molecule ، pristine