A Density-Functional Study of Adsorption of H, and CO, on Li-Doped Single-Walled (8,0) Boron Nitride Nanotubes Containing Stone-Wales (SW) Defect

In the present work, adsorption of H, CO on SW-defective Li-doped boron nitride nanotubes (BNNTs) was investigated utilizing density-functional theory (DFT). Notwithstanding remarkable structural resemblance to carbon nanotubes (CNTs), BNNTs have been the subject of a wide array of groundbreaking studies owing to their idiosyncratic properties. Unlike metallic or semiconducting CNTs, BNNTs are electrically insulating which is stemmed from their roughly constant band gap of ~5.5eV and that the gap bears practically no relation to the tube chirality, morphology, diameters, and number of walls. In addition, by comparison with CNTs, BNNTs demonstrate astonishing chemical and thermal stability [1-4]. we performed a theoretical study on the adsorption of Li atom on the pristine and SW-defective BNNTs by using density-functional theory. Based on the results of binding energy, charge transfer and band gap, it was found that Li interaction with SW-defective BNNTs is significantly stronger than pristine one.