Volume 21, Issue 24 2502192

Research Article

Unraveling the Synergy of Interfacial Engineering in In Situ Prepared NiO/NdNiO₃ for ppb-Level SO₂ Sensing: Mechanistic and First-Principles Insights

Vishnu G Nath,

Corresponding Author

Vishnu G Nath

[email protected]

orcid.org/0000-0002-9104-6797

Centre for Nano and Soft Matter Sciences (CeNS), Shivanapura, Bengaluru, Karnataka, 562162 India

Manipal Academy of Higher Education (MAHE), Manipal, Karnataka, 576104 India

E-mail: [email protected]; [email protected]

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Shalini Tomar,

Shalini Tomar

orcid.org/0000-0003-2656-2928

Indo-Korea Science and Technology Center (IKST), Bengaluru, Karnataka, 560064 India

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Nikhil N. Rao,

Nikhil N. Rao

orcid.org/0009-0001-3284-8909

Centre for Nano and Soft Matter Sciences (CeNS), Shivanapura, Bengaluru, Karnataka, 562162 India

Manipal Academy of Higher Education (MAHE), Manipal, Karnataka, 576104 India

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Muhammed Safeer Naduvil Kovilakath,

Muhammed Safeer Naduvil Kovilakath

orcid.org/0000-0003-1124-6674

Centre for Nano and Soft Matter Sciences (CeNS), Shivanapura, Bengaluru, Karnataka, 562162 India

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Neena S. John,

Neena S. John

orcid.org/0000-0001-6179-2150

Centre for Nano and Soft Matter Sciences (CeNS), Shivanapura, Bengaluru, Karnataka, 562162 India

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Satadeep Bhattacharjee,

Satadeep Bhattacharjee

orcid.org/0000-0002-6717-2881

Indo-Korea Science and Technology Center (IKST), Bengaluru, Karnataka, 560064 India

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Seung-Cheol Lee,

Seung-Cheol Lee

orcid.org/0000-0002-9741-6955

Indo-Korea Science and Technology Center (IKST), Bengaluru, Karnataka, 560064 India

Electronic Materials Research Center, Korea Institute of Science & Technology (KIST), Seoul, 130–650 South Korea

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Angappane Subramanian,

Corresponding Author

Angappane Subramanian

[email protected]

orcid.org/0000-0001-8475-0404

Centre for Nano and Soft Matter Sciences (CeNS), Shivanapura, Bengaluru, Karnataka, 562162 India

E-mail: [email protected]; [email protected]

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Vishnu G Nath,

Corresponding Author

Vishnu G Nath

[email protected]

orcid.org/0000-0002-9104-6797

Centre for Nano and Soft Matter Sciences (CeNS), Shivanapura, Bengaluru, Karnataka, 562162 India

Manipal Academy of Higher Education (MAHE), Manipal, Karnataka, 576104 India

E-mail: [email protected]; [email protected]

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Shalini Tomar,

Shalini Tomar

orcid.org/0000-0003-2656-2928

Indo-Korea Science and Technology Center (IKST), Bengaluru, Karnataka, 560064 India

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Nikhil N. Rao,

Nikhil N. Rao

orcid.org/0009-0001-3284-8909

Centre for Nano and Soft Matter Sciences (CeNS), Shivanapura, Bengaluru, Karnataka, 562162 India

Manipal Academy of Higher Education (MAHE), Manipal, Karnataka, 576104 India

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Muhammed Safeer Naduvil Kovilakath,

Muhammed Safeer Naduvil Kovilakath

orcid.org/0000-0003-1124-6674

Centre for Nano and Soft Matter Sciences (CeNS), Shivanapura, Bengaluru, Karnataka, 562162 India

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Neena S. John,

Neena S. John

orcid.org/0000-0001-6179-2150

Centre for Nano and Soft Matter Sciences (CeNS), Shivanapura, Bengaluru, Karnataka, 562162 India

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Satadeep Bhattacharjee,

Satadeep Bhattacharjee

orcid.org/0000-0002-6717-2881

Indo-Korea Science and Technology Center (IKST), Bengaluru, Karnataka, 560064 India

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Seung-Cheol Lee,

Seung-Cheol Lee

orcid.org/0000-0002-9741-6955

Indo-Korea Science and Technology Center (IKST), Bengaluru, Karnataka, 560064 India

Electronic Materials Research Center, Korea Institute of Science & Technology (KIST), Seoul, 130–650 South Korea

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Angappane Subramanian,

Corresponding Author

Angappane Subramanian

[email protected]

orcid.org/0000-0001-8475-0404

Centre for Nano and Soft Matter Sciences (CeNS), Shivanapura, Bengaluru, Karnataka, 562162 India

E-mail: [email protected]; [email protected]

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First published: 23 April 2025

https://doi.org/10.1002/smll.202502192

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Abstract

Interfacial engineering of semiconductor metal oxides offers a plethora of features to overcome the limitations of chemiresistive gas sensors, thereby increasing their practical viability. Herein, the SO₂ sensing characteristics of NiO are modulated through the incorporation of NdNiO₃, via a facile in situ synthesis of NiO/NdNiO₃ nanostructures that significantly enhance the sensor performance. To this end, systematic control of the Nd/Ni molar ratio is employed during the synthesis of NiO/NdNiO₃, enabling the regulation of structural properties and interfacial interactions. The optimized NiO/NdNiO₃-based sensor demonstrates superior SO₂ detection at 140 °C, outperforming pristine NiO, owing to tunable charge carrier dynamics at the heterointerface during gas adsorption. The sensor showcases an extensive dynamic response range from 450 ppb to 200 ppm and an impressive detection limit (320 ppb), along with remarkable selectivity and excellent stability. First-principles calculations reveal NiO and NdNiO₃ play distinct roles in SO₂ adsorption, with NiO functioning as the receptor, selectively interacting with SO₂ through dissociated oxygen, and NdNiO₃ serving as the transducer, facilitating signal conversion by inhibiting oxygen dissociation. Additionally, the designed portable, threshold-triggered sensor prototype, integrating the developed NiO/NdNiO₃ sensor with enhanced SO₂ detection, presents a promising avenue for applications in industrial and environmental monitoring.

Conflict of Interest

The authors declare no conflict of interest.

Open Research

Data Availability Statement

The data that support the findings of this study are available from the corresponding author upon reasonable request.

Supporting Information

References

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Volume21, Issue24

June 19, 2025

2502192

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smll202502192-sup-0001-SuppMat.pdf19 MB	Supporting Information
smll202502192-sup-0002-VideoS1.mp437 MB	Supplemental Video 1

Unraveling the Synergy of Interfacial Engineering in In Situ Prepared NiO/NdNiO₃ for ppb-Level SO₂ Sensing: Mechanistic and First-Principles Insights

Abstract

Conflict of Interest

Open Research

Data Availability Statement

Supporting Information

References

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Unraveling the Synergy of Interfacial Engineering in In Situ Prepared NiO/NdNiO3 for ppb-Level SO2 Sensing: Mechanistic and First-Principles Insights

Abstract

Conflict of Interest

Open Research

Data Availability Statement

Supporting Information

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Unraveling the Synergy of Interfacial Engineering in In Situ Prepared NiO/NdNiO₃ for ppb-Level SO₂ Sensing: Mechanistic and First-Principles Insights