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O: Fachverband Oberflächenphysik

O 38: Semiconductor Substrates

O 38.1: Poster

Dienstag, 17. März 2015, 18:15–21:00, Poster A

Sulfur Dioxide Adsorption in Carbon Nanotube Studied by Molecular simulation and a Simple Analytical Model — •Yongbiao Yang, Mahshid Rahimi, Michael Böhm, and Florian Müller-plathe — TU Darmstadt, 64287 Darmstadt, Germany

Sulfur dioxide (SO2) is one of the main toxic gases which can result in acid rain, thus removing SO2 from atmosphere currently becomes an important subject both in industry and in science. Grand-canocical Monte Carlo method and a simple analytical model are used to understand the adsorption of SO2 onto bundles of 3D aligned double-walled carbon nanotubes (DWCNT) of different diameters and different intertube distances at 300 K. At molecular level, SO2 is found to adsorb to CNT with oxygen atoms nearer to CNT wall than sulfur atoms whether for inner or outer adsorption. It is also found condensation happens at a lower pressure compared to bulk case of SO2. For outer adsorption, the adsorption type changes from type I to type IV when intertube distance is increased from 0 nm to 2 nm. This trend is even more remarkable with CNTs of relatively larger diameter. Finally we show that the simulation data of adsorption isotherm can be well discribed by a simple analytical model.