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Surface study and sensing activity of nanotubular indium trioxide to NH3, H2S, NO2 and CO environmental pollutants

机译:纳米管三氧化铟对NH3,H2S,NO2和CO环境污染物的表面研究和传感活性

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Molecular and electronic structures of nanotubular indium trioxide were studied using B3LYP and CAM-B3LYP density functional methods. Three nanotube models including nanotubes with closed ends (CENT), one opened end (OOENT) and two opened ends (TOENT) were considered. The highest occupied molecular orbital (HOMO) of CENT is distributed over the entire nanotube; while it is distributed on the end cap of OOENT. In both CENT and OOENT, the distribution of the lowest unoccupied molecular orbital (LUMO) is on the end caps. HOMO and LUMO of TOENT are distributed on the center of nanotube. The sensing activity of OOENT to environmental pollutants was evaluated regarding the interaction of nanotube with NH3, H2S, NO2 and CO molecules. Adsorptions over different positions of OOENT are exothermic and the NH3 adsorption is thermodynamically more favorable. The selectivity of OOENT toward gaseous pollutants is investigated as NH3 > H2S > CO > NO2. Interaction of NO2 and CO over the closed end (end cap) of nanotube is preferred; while adsorption of NH3 and H2S on the opened end is more favorable. (C) 2015 Elsevier B.V. All rights reserved.
机译:利用B3LYP和CAM-B3LYP密度泛函方法研究了纳米管三氧化二铟的分子和电子结构。考虑了三种纳米管模型,包括具有封闭端(CENT),一个开放端(OOENT)和两个开放端(TOENT)的纳米管。 CENT的最高占据分子轨道(HOMO)分布在整个纳米管上。而分布在OOENT的端盖上。在CENT和OOENT中,最低的未占用分子轨道(LUMO)的分布在端盖上。 TOENT的HOMO和LUMO分布在纳米管的中心。通过纳米管与NH3,H2S,NO2和CO分子的相互作用,评估了OOENT对环境污染物的传感活性。在OOENT的不同位置上的吸附是放热的,而NH3吸附在热力学上更有利。以NH3> H2S> CO> NO2的形式研究了OOENT对气态污染物的选择性。 NO 2和CO在纳米管的封闭端(端盖)上的相互作用是优选的。 NH3和H2S在开口端的吸附效果更好。 (C)2015 Elsevier B.V.保留所有权利。

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