Adsorption and Surface Reactivity on Single-Walled Boron Nitride Nanotubes Containing Stone−Wales Defects

摘要: Adsorption of chemical species H, O, CO, H2, O2, H2O, and NH3 on the sidewall zigzag (8,0) armchair (5, 5) boron nitride nanotubes (BNNTs) is studied using density-functional theory. Particular attention paid to searching for most-stable configuration adsorbates at a perfect site (PS) near Stone−Wales (SW) defect, surface reactivity PS SW defect. Reactivity defect generally higher than that because formation frustrated B−B N−N bonds local strain caused by pentagonal heptagonal pairs. O2 prone dissociative chemisorption defects, but more likely physisorbed PS. The adsorption H2O BNNT can be described as molecular due modest interaction between HOMO or with LUMO BNNT. affect electronic properties through lifting Fermi level. As such, viewed an n-type impurity. CO H2 ca...