Enhanced CO Gas Sensing with DFT Optimized PbS Loading on ZnO and CrZnO Nanocomposites

Nur Sadrina Brahim, Roshan Thotagamuge, Muhammad Raziq Rahimi Kooh, Chee Ming Lim, Mohammad Ammar Syaahiran, Anwar Usman, Nurulizzatul Ningsheh M. Shahri, Yuan-Fong Chou Chau, Chung-Ting Chou Chao, Hai-Pang Chiang and Abdul Hanif Mahadi
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Nur Sadrina Brahim: Centre for Advanced Material and Energy Sciences, Universiti Brunei Darussalam, Jalan Tungku Link, Gadong BE1410, Brunei
Roshan Thotagamuge: Centre for Advanced Material and Energy Sciences, Universiti Brunei Darussalam, Jalan Tungku Link, Gadong BE1410, Brunei
Muhammad Raziq Rahimi Kooh: Centre for Advanced Material and Energy Sciences, Universiti Brunei Darussalam, Jalan Tungku Link, Gadong BE1410, Brunei
Chee Ming Lim: Centre for Advanced Material and Energy Sciences, Universiti Brunei Darussalam, Jalan Tungku Link, Gadong BE1410, Brunei
Mohammad Ammar Syaahiran: Centre for Advanced Material and Energy Sciences, Universiti Brunei Darussalam, Jalan Tungku Link, Gadong BE1410, Brunei
Anwar Usman: Faculty of Science, Universiti Brunei Darussalam, Jalan Tungku Link, Gadong BE1410, Brunei
Nurulizzatul Ningsheh M. Shahri: Faculty of Science, Universiti Brunei Darussalam, Jalan Tungku Link, Gadong BE1410, Brunei
Yuan-Fong Chou Chau: Centre for Advanced Material and Energy Sciences, Universiti Brunei Darussalam, Jalan Tungku Link, Gadong BE1410, Brunei
Chung-Ting Chou Chao: Department of Optoelectronics and Materials Technology, National Taiwan Ocean University, Keelung 20224, Taiwan
Hai-Pang Chiang: Department of Optoelectronics and Materials Technology, National Taiwan Ocean University, Keelung 20224, Taiwan
Abdul Hanif Mahadi: Centre for Advanced Material and Energy Sciences, Universiti Brunei Darussalam, Jalan Tungku Link, Gadong BE1410, Brunei

Sustainability, 2022, vol. 14, issue 21, 1-15

Abstract: Carbon monoxide (CO) is a poisonous gas that is harmful at a certain dose, and monitoring of this gas is essential in some industries. ZnO, CrZnO, and their PbS-loaded nanocomposites were synthesized using a sol–gel method and were used for the fabrication of CO gas sensors. The synthesized materials were characterized using DFT, XRD, SEM, UV–Vis, and BET analyses. DFT calculation was carried out to obtain useful insights into the nanocomposites’ properties such as energy band gap, chemical hardness, total adsorption energy, etc., which were then compared with experimental data. PbS-loaded ZnO and CrZnO nanocomposites at 1.5 wt% were tested for CO gas sensitivity at 300 °C for gas concentrations of 100, 200, and 300 ppmv. The gas sensing analyses showed that PbS-CrZnO had better sensitivity at 300 ppmv when compared to the pure nanocomposite. Response-recovery times for the gas sensors were also calculated and showed no significant differences. Both the theoretical and experimental data are in agreement that nanocomposites with lower band gap values exhibit an increase in electrical conductivity, indicating a better CO sensing performance. The mechanism may be due to the heterojunction effect, which improves electron transportation and prevents energy loss by suppressing charge-carrier recombination.

Keywords: zinc oxide; chemical sensor; lead sulfide; nanocomposite; carbon monoxide; chromium-doped zinc oxide (search for similar items in EconPapers)
JEL-codes: O13 Q Q0 Q2 Q3 Q5 Q56 (search for similar items in EconPapers)
Date: 2022
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