The dynamic behavior of CO2 adsorbed on the rutile TiO2(110) surface is studied by dispersion-corrected density functional theory and combined ab initio molecular dynamics.  Understanding a behavior of CO2 is important regarding possible applications for capturing CO2  in current environmental problems. Moreover, it gives other valuable impact on energy problems when CO2 could be a renewable source. In the mean time, TiO2 surface is also attractive with its strong ability as a heterogeneous catalysis. Therefore the role of this surface on the behavior of CO2 is important and a fundamental understanding such interaction will help extending the possibility of various applications. In current study, binding interaction of CO2 with TiO2 surface is considered, including the dynamic behavior of CO2 on the surface. Basically, CO2 prefer to being adsorbed on a surface Ti lattice while it shows wagging motion around Ti in thermal condition, and can diffuse along the Ti row with a relatively low energy barrier. The difference made by various coverages is also studied. At a low coverage, dynamics of CO2 is much similar to independent single molecular case, while the interaction between neighboring CO2's become important at high coverage. As a result, the average thermal ensemble shows a herring bone like configurations of CO2 along Ti row. The effect of vacancy defect on TiO2 surface is also studied which can capture CO2 and reduce it to CO attributed by the role of excess electrons created by a defect.

Characterization of CO<sub>2 </sub>behavior on rutile TiO<sub>2</sub>(110) surface

243rd National Meeting (2012)

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Characterization of CO2 behavior on rutile TiO2(110) surface

Characterization of CO₂behavior on rutile TiO₂(110) surface