Unveiling the room-temperature chemiresistive NH3 adsorption capability of NiO doped PPy nanocomposite with DFT interpretations
The responsive and selective identification of ammonia at room temperature is crucial for effective environmental pollution control and for preventing health hazards in industrial settings. The excellent electrical properties of nickel (Ni) and the sensing capabilities of polypyrrole (PPy) have been...
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| Format: | Article |
| Language: | English |
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IOP Publishing
2025-01-01
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| Series: | Nano Express |
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| Online Access: | https://doi.org/10.1088/2632-959X/ade610 |
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| author | Ratindra Gautam Shivani Chaudhary Vivek Kumar Nautiyal Bal Chandra Yadav Utkarsh Kumar |
| author_facet | Ratindra Gautam Shivani Chaudhary Vivek Kumar Nautiyal Bal Chandra Yadav Utkarsh Kumar |
| author_sort | Ratindra Gautam |
| collection | DOAJ |
| description | The responsive and selective identification of ammonia at room temperature is crucial for effective environmental pollution control and for preventing health hazards in industrial settings. The excellent electrical properties of nickel (Ni) and the sensing capabilities of polypyrrole (PPy) have been synergistically combined to achieve enhanced ammonia sensitivity. NiO-doped PPy nanoparticles were synthesized via an oxidative polymerization route, and the resulting nanomaterials were thoroughly characterized using scanning electron microscopy (SEM), X-ray diffraction (XRD), and UV-visible spectroscopy. The bandgap, determined from UV-visible spectroscopy data, was found to be 4.6 eV. The sensor exhibited a maximum response of 0.29 at 225 ppm of NH _3 , with minimum response and recovery times of 11 s and 18 s, respectively. The limit of detection has been calculated by using the linear curve fitting of sensor response and found to be 17.31 ppm. Density Functional Theory (DFT) simulations were employed to investigate the adsorption of NH _3 molecules on NiO-doped PPy nanoparticles. The simulations revealed changes in dipole moment, adsorption energy, and HOMO–LUMO gaps upon NH _3 adsorption. Additionally, Density of States (DOS) plots indicated alterations in the composition of the HOMO–LUMO levels due to NH _3 adsorption. This study demonstrates the potential of NiO-doped PPy nanoparticles as highly responsive and selective ammonia gas sensors, providing rapid detection and reliable performance at room temperature. |
| format | Article |
| id | doaj-art-16278f0ea3474b6c9896fd0546a3ee3a |
| institution | Kabale University |
| issn | 2632-959X |
| language | English |
| publishDate | 2025-01-01 |
| publisher | IOP Publishing |
| record_format | Article |
| series | Nano Express |
| spelling | doaj-art-16278f0ea3474b6c9896fd0546a3ee3a2025-08-20T03:32:55ZengIOP PublishingNano Express2632-959X2025-01-016303500110.1088/2632-959X/ade610Unveiling the room-temperature chemiresistive NH3 adsorption capability of NiO doped PPy nanocomposite with DFT interpretationsRatindra Gautam0https://orcid.org/0000-0003-2574-1422Shivani Chaudhary1https://orcid.org/0000-0003-2003-9837Vivek Kumar Nautiyal2https://orcid.org/0000-0001-7358-4025Bal Chandra Yadav3https://orcid.org/0000-0001-7790-4647Utkarsh Kumar4https://orcid.org/0000-0002-2894-6119Department of Applied Science, Institute of Engineering and Technology, Dr Rammanohar Lohia Avadh University , Ayodhya 224001, Uttar Pradesh, IndiaDepartment of Physics, Deen Dayal Upadhyaya Gorkhpur University , Gorakhpur-273009, Uttar Pradesh, IndiaDepartment of Physics, Chaudhary Charan Singh University , Meerut-250004, Uttar Pradesh, IndiaDepartment of Physics Babasaheb Bhimrao Ambedkar University , Lucknow-226025, Uttar Pradesh, IndiaDepartment of Physics National Chung Hsing University , Taichung, TaiwanThe responsive and selective identification of ammonia at room temperature is crucial for effective environmental pollution control and for preventing health hazards in industrial settings. The excellent electrical properties of nickel (Ni) and the sensing capabilities of polypyrrole (PPy) have been synergistically combined to achieve enhanced ammonia sensitivity. NiO-doped PPy nanoparticles were synthesized via an oxidative polymerization route, and the resulting nanomaterials were thoroughly characterized using scanning electron microscopy (SEM), X-ray diffraction (XRD), and UV-visible spectroscopy. The bandgap, determined from UV-visible spectroscopy data, was found to be 4.6 eV. The sensor exhibited a maximum response of 0.29 at 225 ppm of NH _3 , with minimum response and recovery times of 11 s and 18 s, respectively. The limit of detection has been calculated by using the linear curve fitting of sensor response and found to be 17.31 ppm. Density Functional Theory (DFT) simulations were employed to investigate the adsorption of NH _3 molecules on NiO-doped PPy nanoparticles. The simulations revealed changes in dipole moment, adsorption energy, and HOMO–LUMO gaps upon NH _3 adsorption. Additionally, Density of States (DOS) plots indicated alterations in the composition of the HOMO–LUMO levels due to NH _3 adsorption. This study demonstrates the potential of NiO-doped PPy nanoparticles as highly responsive and selective ammonia gas sensors, providing rapid detection and reliable performance at room temperature.https://doi.org/10.1088/2632-959X/ade610polymerizationXRDSEMammonia gas sensorDFT |
| spellingShingle | Ratindra Gautam Shivani Chaudhary Vivek Kumar Nautiyal Bal Chandra Yadav Utkarsh Kumar Unveiling the room-temperature chemiresistive NH3 adsorption capability of NiO doped PPy nanocomposite with DFT interpretations Nano Express polymerization XRD SEM ammonia gas sensor DFT |
| title | Unveiling the room-temperature chemiresistive NH3 adsorption capability of NiO doped PPy nanocomposite with DFT interpretations |
| title_full | Unveiling the room-temperature chemiresistive NH3 adsorption capability of NiO doped PPy nanocomposite with DFT interpretations |
| title_fullStr | Unveiling the room-temperature chemiresistive NH3 adsorption capability of NiO doped PPy nanocomposite with DFT interpretations |
| title_full_unstemmed | Unveiling the room-temperature chemiresistive NH3 adsorption capability of NiO doped PPy nanocomposite with DFT interpretations |
| title_short | Unveiling the room-temperature chemiresistive NH3 adsorption capability of NiO doped PPy nanocomposite with DFT interpretations |
| title_sort | unveiling the room temperature chemiresistive nh3 adsorption capability of nio doped ppy nanocomposite with dft interpretations |
| topic | polymerization XRD SEM ammonia gas sensor DFT |
| url | https://doi.org/10.1088/2632-959X/ade610 |
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