Unraveling the Role of Functional Groups in Polyaniline for NH3 Sensing: A Theoretical Approach

Areyi N. Anuar A. Saniya S. Aigerim I. Mirat K.
August 2025 Engineered Science Publisher

Engineered Science
2025 #36 1 - 15 pp.

One of the pressing challenges in the hydrogen energy field is the safe storage and transport of hydrogen, where leakage can pose severe risks, making the detection of hydrogen and its carriers, such as ammonia, critically important. Polyaniline (PANI), due to its tunable conductivity and chemical reactivity, has emerged as a promising material for ammonia sensing applications. This study investigates the interaction of ammonia with unfunctionalized oligomeric PANI and its functionalized derivatives (NH₂- and OH-functionalized PANI) to evaluate their relative gas-sensing performance using Density Functional Theory and classical Molecular Dynamics simulations. Based on literature, NH₃sensitivity is hypothesized to follow the trend: NH₂-functionalized PANI > OH-functionalized PANI > unfunctionalized PANI. Optimized geometries revealed increased reactivity and altered charge distributions due to functionalization. Molecular electrostatic potential maps and Mulliken charge analysis showed that NH₂and OH groups enhance local electron density near hydrogen bonding sites, promoting stronger NH₃interactions. Reduced density gradient and non-covalent interaction plots confirmed enhanced hydrogen bonding and van der Waals interactions, especially for NH₂-functionalized PANI. Quantum Theory of Atoms in Molecules analysis revealed more and denser bond critical points for NH₂-functionalized PANI. Interaction energy calculations further supported this trend. These findings provide molecular insights for designing highly selective and sensitive PANI-based ammonia sensors.

Ammonia , Classical all-atom molecular dynamics. , Density functional theory , Hydrogen carrier , Polyaniline , Selectivity , Sensor

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Department of Mathematics, School of Sciences and Humanities, Nazarbayev University, 53 Kabanbay Batyr avenue, Astana, 010000, Kazakhstan
Department of Technical Physics, L. N. Gumilyov Eurasian National University, Satpayev 2, Astana, 010000, Kazakhstan
Higher School of Law, Astana International University, 8 Kabanbay Batyr avenue, Astana, 020000, Kazakhstan
School of Social Sciences and Humanities, Astana International University, 8 Kabanbay Batyr avenue, Astana, 020000, Kazakhstan
Department of Chemical and Materials Engineering, School of Engineering and Digital Sciences, Nazarbayev University, 53 Kabanbay Batyr avenue, Astana, 010000, Kazakhstan

Department of Mathematics
Department of Technical Physics
Higher School of Law
School of Social Sciences and Humanities
Department of Chemical and Materials Engineering

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