Theoretical Study of CO, NO, NO<sub>2</sub>, Cl<sub>2</sub>, and H<sub>2</sub>S Adsorption Interactions with PdO–Graphene Composites for Gas Sensor Applications
Gas sensors play a vital role in detecting gases in the air, converting their concentrations into electrical signals for industrial, environmental, and safety applications. This study used density functional theory methods to explore the mechanism and sensitivity of a PdO–graphene composite sensor t...
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2024-12-01
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| author | Piumantha Samaranayake Azeez Ahamed Visal de Silva Nadeesha Manohari Wickramage Muhammad Raziq Rahimi Kooh Roshan Thotagamuge |
| author_facet | Piumantha Samaranayake Azeez Ahamed Visal de Silva Nadeesha Manohari Wickramage Muhammad Raziq Rahimi Kooh Roshan Thotagamuge |
| author_sort | Piumantha Samaranayake |
| collection | DOAJ |
| description | Gas sensors play a vital role in detecting gases in the air, converting their concentrations into electrical signals for industrial, environmental, and safety applications. This study used density functional theory methods to explore the mechanism and sensitivity of a PdO–graphene composite sensor towards various gases (CO, NO, NO<sub>2</sub>, H<sub>2</sub>S, and Cl<sub>2</sub>). All calculations, including structure, energy, and frequency optimizations, were performed using the Gaussian software with appropriate configurations and basis sets. Key parameters such as the adsorption energy, charge transfer, energy gap, density of states, and HOMO–LUMO were computed for each gas molecule on the PdO–graphene composite. The sensitivity and recovery time were also evaluated. The findings show that CO exhibited the highest adsorption energy (−6.5513 eV) and adsorbed with a noticeable tilt toward the PdO–graphene plane, indicating a strong interaction, and H<sub>2</sub>S exhibited the lowest adsorption energy, calculated as −2.0110 eV. H<sub>2</sub>S demonstrated the highest charge transfer of 0.445 e and an energy gap of 3.1321 eV, and CO exhibited the lowest charge transfer, calculated as 0.036 e, while NO<sub>2</sub> demonstrated the lowest energy gap, determined to be 2.5004 eV. NO<sub>2</sub> demonstrated the highest sensitivity, at 1285.2% for the PdO–graphene composite, and the lowest were Cl<sub>2</sub> and H<sub>2</sub>S, with a sensitivity of 99.9%, while Cl<sub>2</sub> had the shortest recovery time of 7.66 × 10<sup>−11</sup> s, and CO had the longest recovery time of 2.55 × 10<sup>−10</sup> s. The addition of PdO significantly enhanced the interaction strength between the adsorbed gas molecules and the graphene sheet when compared to Pd–graphene or pure graphene. This enhancement is reflected in the increased adsorption energy and band gap and low charge transfer, which significantly influenced the electrical conductivity of the PdO–graphene sheet. In conclusion, the incorporation of PdO into graphene improves the sensitivity of the gas sensor, particularly for detecting NO<sub>2</sub>, making PdO–graphene a highly suitable material for gas sensing applications. |
| format | Article |
| id | doaj-art-5dac1a911a414465a618afd362358e4b |
| institution | Kabale University |
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| language | English |
| publishDate | 2024-12-01 |
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| series | Micromachines |
| spelling | doaj-art-5dac1a911a414465a618afd362358e4b2025-01-24T13:41:49ZengMDPI AGMicromachines2072-666X2024-12-01161910.3390/mi16010009Theoretical Study of CO, NO, NO<sub>2</sub>, Cl<sub>2</sub>, and H<sub>2</sub>S Adsorption Interactions with PdO–Graphene Composites for Gas Sensor ApplicationsPiumantha Samaranayake0Azeez Ahamed1Visal de Silva2Nadeesha Manohari Wickramage3Muhammad Raziq Rahimi Kooh4Roshan Thotagamuge5Department of Physics, Faculty of Science, University of Ruhuna, Matara 81000, Sri LankaDepartment of Physics, Faculty of Science, University of Ruhuna, Matara 81000, Sri LankaDepartment of Physics, Faculty of Science, University of Ruhuna, Matara 81000, Sri LankaDepartment of Physics, Faculty of Science, University of Ruhuna, Matara 81000, Sri LankaCentre for Advanced Material and Energy Sciences, Universiti Brunei Darussalam, Jalan Tungku Link, Gadong BE 1410, BruneiDepartment of Optometry, Faculty of Allied Health Sciences, University of Sri Jayewardenepura, Nugegoda 10250, Sri LankaGas sensors play a vital role in detecting gases in the air, converting their concentrations into electrical signals for industrial, environmental, and safety applications. This study used density functional theory methods to explore the mechanism and sensitivity of a PdO–graphene composite sensor towards various gases (CO, NO, NO<sub>2</sub>, H<sub>2</sub>S, and Cl<sub>2</sub>). All calculations, including structure, energy, and frequency optimizations, were performed using the Gaussian software with appropriate configurations and basis sets. Key parameters such as the adsorption energy, charge transfer, energy gap, density of states, and HOMO–LUMO were computed for each gas molecule on the PdO–graphene composite. The sensitivity and recovery time were also evaluated. The findings show that CO exhibited the highest adsorption energy (−6.5513 eV) and adsorbed with a noticeable tilt toward the PdO–graphene plane, indicating a strong interaction, and H<sub>2</sub>S exhibited the lowest adsorption energy, calculated as −2.0110 eV. H<sub>2</sub>S demonstrated the highest charge transfer of 0.445 e and an energy gap of 3.1321 eV, and CO exhibited the lowest charge transfer, calculated as 0.036 e, while NO<sub>2</sub> demonstrated the lowest energy gap, determined to be 2.5004 eV. NO<sub>2</sub> demonstrated the highest sensitivity, at 1285.2% for the PdO–graphene composite, and the lowest were Cl<sub>2</sub> and H<sub>2</sub>S, with a sensitivity of 99.9%, while Cl<sub>2</sub> had the shortest recovery time of 7.66 × 10<sup>−11</sup> s, and CO had the longest recovery time of 2.55 × 10<sup>−10</sup> s. The addition of PdO significantly enhanced the interaction strength between the adsorbed gas molecules and the graphene sheet when compared to Pd–graphene or pure graphene. This enhancement is reflected in the increased adsorption energy and band gap and low charge transfer, which significantly influenced the electrical conductivity of the PdO–graphene sheet. In conclusion, the incorporation of PdO into graphene improves the sensitivity of the gas sensor, particularly for detecting NO<sub>2</sub>, making PdO–graphene a highly suitable material for gas sensing applications.https://www.mdpi.com/2072-666X/16/1/9PdO–graphene compositedensity functional theorygas sensor sensitivityadsorption energycharge transfer |
| spellingShingle | Piumantha Samaranayake Azeez Ahamed Visal de Silva Nadeesha Manohari Wickramage Muhammad Raziq Rahimi Kooh Roshan Thotagamuge Theoretical Study of CO, NO, NO<sub>2</sub>, Cl<sub>2</sub>, and H<sub>2</sub>S Adsorption Interactions with PdO–Graphene Composites for Gas Sensor Applications Micromachines PdO–graphene composite density functional theory gas sensor sensitivity adsorption energy charge transfer |
| title | Theoretical Study of CO, NO, NO<sub>2</sub>, Cl<sub>2</sub>, and H<sub>2</sub>S Adsorption Interactions with PdO–Graphene Composites for Gas Sensor Applications |
| title_full | Theoretical Study of CO, NO, NO<sub>2</sub>, Cl<sub>2</sub>, and H<sub>2</sub>S Adsorption Interactions with PdO–Graphene Composites for Gas Sensor Applications |
| title_fullStr | Theoretical Study of CO, NO, NO<sub>2</sub>, Cl<sub>2</sub>, and H<sub>2</sub>S Adsorption Interactions with PdO–Graphene Composites for Gas Sensor Applications |
| title_full_unstemmed | Theoretical Study of CO, NO, NO<sub>2</sub>, Cl<sub>2</sub>, and H<sub>2</sub>S Adsorption Interactions with PdO–Graphene Composites for Gas Sensor Applications |
| title_short | Theoretical Study of CO, NO, NO<sub>2</sub>, Cl<sub>2</sub>, and H<sub>2</sub>S Adsorption Interactions with PdO–Graphene Composites for Gas Sensor Applications |
| title_sort | theoretical study of co no no sub 2 sub cl sub 2 sub and h sub 2 sub s adsorption interactions with pdo graphene composites for gas sensor applications |
| topic | PdO–graphene composite density functional theory gas sensor sensitivity adsorption energy charge transfer |
| url | https://www.mdpi.com/2072-666X/16/1/9 |
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