Influence of CO₂ Molecules Adsorption on the Electronic Properties of Zigzag and Armchair ZnO Nanotubes

Abstract:

Here, the adsorption behavior of the CO₂ molecules on electronic properties of zigzag and armchair ZnO nanotubes (ZnONTs) has been studied at M06-2X/6-31G(d) level of theory. It is found that CO₂ molecules can be physically adsorbed on the nanotubes. Two minima structures A (monodentate) and B (bidentate) were found on the potential energy surface. Inspection of the results shows that in zigzag and armchair nanotubes, the monodentate complex is more stable than bidentate complex. Also, the stability of complexes increases by increasing the number of CO₂ molecules. Comparison of adsorption energies shows that adsorption of CO₂ molecules over zigzag (6, 0) model is stronger than armchair (4,4) model. In this work, the various parameters such as electronic chemical potential (m), hardness (ƞ), softness (S), the maximum amount of electronic charge (DN_max), electrophilicity index (ω), dipole moment and work function were investigated to evaluate the reactivity of structures. It is predicted that the conductivity and reactivity of nanotubes increase upon complexation. Based on the natural bond orbital (NBO) analysis, in all complexes charge transfer occurs from CO₂ molecules to the nanotube. Theory of atoms in molecules (AIM) was also applied to characterize O_CO2… Zn interaction in nanotubes. In addition, the interaction strength is studied through the reduced density gradient (RDG) function. It is predicted that the ZnONTs can be introduced as a favorable candidate in the design and construction of sensors for detecting CO₂ molecules.

• Periodical: Journal of Nano Research (Volume 60)
• Pages: 51-62
• DOI: https://doi.org/10.4028/www.scientific.net/JNanoR.60.51
• Online since: November 2019
• Authors: Batoul Makiabadi*, Mohammad Zakarianezhad, Somaye Esfandiarpoor
• Keywords: Electronic Properties, Physisorption, RDG Analysis, Sensor, ZnONT

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