A DFT comparative study of single and double SO2 adsorption on Pt-doped and Au-doped single-walled carbon nanotube
Source abstract
Abstract
Abstract Adsorption of single and double SO 2 gas molecule(s) on the surface of Pt-doped and Au-doped (5,5) single-walled carbon nanotubes (Pt/CNT-V and Au/CNT-V) were investigated by using density functional theory (DFT) at B3LYP/LANL2DZ level. The results showed the following: firstly, adsorption on Au/CNT-V is independent of special orientation, secondly, SO 2 adsorption on Pt/CNT-V in single case is stronger than Au/CNT-V, and finally, adsorption of the first molecule influences adsorption of the second one. Upon adsorption of SO 2 molecule(s), the energy gap of Pt/CNT-V were considerably reduced, resulting in enhanced electrical conductivity but in Au/CNT-V, despite of adsorption energy similar to Pt/CNT-V, E g slightly increased. In order to consider the effect of adsorption on electronic properties, DOS and PDOS calculations were performed. Moreover, NBO analysis was done to reach more understanding about intermolecular interactions. In conclusion, chemical reactivity was investigated in terms of chemical hardness, softness and work function ( ϕ ).
Source: openaire · Quality: candidate unverified · Source record ↗
Research context
OpenAlex topics: Gas Sensing Nanomaterials and Sensors · Advanced Thermoelectric Materials and Devices · Transition Metal Oxide Nanomaterials
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
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