Zn₁₂O₁₂ Fullerene-like Cage as a Potential Sensor for SO₂ Detection

Abstract

A computational study based on density functional theory calculations was performed to investigate the potential possibility of using Zn 12 O 12 fullerene-like cage as an electronic sensor for SO 2 detection. For adsorption of SO 2 on the Zn 12 O 12 nanocage, three stable configurations were identified. The energy gap of Zn 12 O 12 nanocage is very sensitive to the presence of SO 2 molecule. The energy gap decreases from 4.19 eV in the free nanocage to 1.88 eV in the SO 2-adsorbed form. This phenomenon increases the electrical conductivity of the nanocage. Considerable changes in the highest occupied molecular orbital/lowest unoccupied molecular orbital energy gap, short recovery time, high sensitivity, high electrical conductivity and also energetic favourability of the Zn 12 O 12 nanocage suggest that Zn 12 O 12 may be a potential sensor for SO 2 detection.

ZnO Nanocrystal-Based Chloroform Detection: Density Functional Theory (DFT) Study

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Interaction of SO2 with ZnO Nanoshapes: Impact of Surface Polarity

“…ZnO is a semiconducting metal oxide that has been widely used as sorbent, gas sensor, corrosion protector, catalyst/catalyst support, et al − It is safe, stable and cheap, making it popular in various practical applications. It is a common sorbent in industry to remove SO 2 and the component of catalysts used in many petroleum related process. − Due to this fact, a lot of studies focusing on the SO 2 interaction with ZnO were conducted in the last few decades.…”