Adsorption of CO, CO<SUB>2</SUB>, NO and NO<SUB>2</SUB>on Carbon Boron Nitride Hetero Junction: DFT Study

• 作者: A. A. El-Barbary G. H. Ismail H. O. Taha Kh. M. Eid M. A. Kamel
• 来源期刊: 表面工程材料与先进技术期刊(英文)
• 学科: 化学
• 关键词: CNT-BNNT HETEROJUNCTIONS DFT Gas Sensors
• 年，卷（期）: 2015,（4）
• 页码范围: 169-176
• 页数: 8页
• 分类号: O6

摘要

The adsorption of CO, CO2, NO and CO2 gas molecules on different diameters and chiralities of carbon nanotube-boron nitride nanotube (CNT-BNNT) heterojunctions is investigated, applying the density functional theory and using basis set 6 - 31 g (d,p). The energetic, electronic properties and surface reactivity have been discussed. We found that the best CNT-BNNT heterojunctions for adsorbing the CO, NO, CO2 and NO2 gas molecules is (5,0) CNT-BNNT heterojunction through forming C-N bonds with adsorption energy of -0.26, -0.41 eV, -0.33 and -0.63 eV, respectively. Also, the adsorption of CO, NO, CO2 and NO2 gas molecules on (5,5) and (6,6) CNT-BNNT heterojunctions does not affect the electronic character of the CNT-BNNT heterojunctions, however the adsorption of NO and NO2 gas molecules on (5,0) and (9,0)CNT-BNNT heterojunctions in case of forming C-B bonds increases the band gaps to 1.21 eV and 1.52 eV, respectively. In addition, it is reported that the values of dipole moment for armchair (5,5) and (6,6) CNT-BNNT heterojunctions are not affected by gas adsorption. Also, for the zig-zag (5,0) and (9,0) CNT-BNNT heterojunctions, the values of dipole moment increase through forming C-N bonds and decrease through forming C-B bonds. In addition, it is reported that the highest dipole moment is obtained for (9,0) CNT-BNNT heterojunctions. Therefore, the zig-zag CNT-BNNT heterojunctions can be selected as good candidate for gas sensors.