PROSPECTS FOR THE USE OF CARBON NANOTUBES AS RESISTIVITY SENSORS OF CRO42- MOLECULAR ANIONS
Journal Title: Сенсорна електроніка і мікросистемні технології - Year 2018, Vol 15, Issue 2
Abstract
The use of the carbon nanotubes (CNTs) as working materials of resistivity sensors of CrO42- anions, K2CrO4 and MCrO4 (M=Ca, Zn, Pb) molecular complexes is analyzed using results of theoretical modeling. The Density Functional Theory (DFT)-based geometry-optimized calculations of the electronic structure of undoped, B-, and N-doped CNT(5,5) with adsorbed CrO42-, K2CrO4 and MCrO4 (M=Ca, Zn, Pb) molecules are carried out within the molecular cluster approach. Binding energies and values of electronic charges transferred to adsorbents due to adsorption are calculated and analyzed in the context of application of CNTs as materials for resistive sensors. The influence of the most widely spread atmospheric molecules (H2O, N2, O2) on adsorption of CrO42- anions on the surface of CNTs was modeled in the calculations. It was found that materials based on boron-doped carbon nanotubes are perspective for elaboration of resistivity sensors of CrO42- anions, K2CrO4 and MCrO4 (M=Ca, Zn, Pb) molecular complexes. For undoped and nitrogen-doped carbon nanotubes, calculations predict that materials on their basis will be suitable for resistivity sensors of CrO42- and ZnCrO4 molecules.
Authors and Affiliations
V. Borysiuk, S. Nedilko, Yu. Hizhnyi
Keywords
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- EP ID EP399964
- DOI 10.18524/1815-7459.2018.2.136889
- Views 76
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