Doped-SiCNT as a promising sensor for detection of CS₂ molecule

ABSTRACT

In order to explore the novel sensors for detection of carbon disulfide (CS₂) molecule, the electronic sensitivity of Pd or Ni–SiCNT to CS₂ molecule is investigated using density functional theory and dispersion-corrected density functional theory methods. The adsorption energy, charge transfer, density of states and molecular frontier orbital of all systems are also analyzed. The adsorption energy values reveal that Pd_Si or Ni_Si–SiCNT weakly adsorbed the CS₂ molecule and their electronic properties do not change by adsorbing a gas molecule. While replacing C atom with Ni and Pd atoms can enhance the adsorption energy. Moreover, it is found that the electronic properties of Pd_C or Ni_C–SiCNT are changed upon exposure to the CS₂ molecule. And Ni_C–SiCNT has more sensitivity to CS₂ when compared to other considered nanotubes. Therefore, Ni_C–SiCNT is more suitable for detection and CS₂ adsorption than other investigated nanotubes. NBO analysis reveals that electrons transfer from the CS₂ molecule to the nanotube. ¹³C and ²⁹Si chemical shielding tensors are computed using the gauge-independent atomic orbital method. Nuclear magnetic resonance calculations reveal that the isotropy parameters at the sites of Si nuclei which are directly bonded to the impurity atoms undergo significant changes.

GRAPHICAL ABSTRACT

KEYWORDS:

• Adsorption
• SiCNT
• CS₂
• NMR
• AIM

Disclosure statement

No potential conflict of interest was reported by the authors.