First-principles investigation of penta-NiO₂ monolayer for selective detection of thermal-runaway gases from lithium-ion batteries.
- 1Condensed Matter Physics (CMP) Lab, Department of Physics, Jashore University of Science and Technology Jashore 7408 Bangladesh [email protected].
- 2Department of Physics, Jashore University of Science and Technology Jashore 7408 Bangladesh.
Abstract
Lithium-ion battery thermal runaway releases hazardous gases that require rapid and reliable detection to ensure operational safety. In this work, first-principles density functional theory calculations are employed to systematically investigate the sensing performance of a two-dimensional penta-NiO₂ monolayer toward representative thermal-runaway gases, including H₂, CO, CO₂, C₂H₄, CH₄, and HF. The optimized penta-NiO₂ monolayer exhibits favorable structural and dynamic stability and possesses a narrow semiconducting band gap of 0.621 eV. Gas adsorption substantially modifies the electronic properties of the monolayer, with the magnitude of the response strongly dependent on the adsorbed species. Among the investigated gases, HF exhibits the strongest interaction with penta-NiO₂, characterized by an adsorption energy of -0.831 eV, pronounced charge redistribution, a large band-gap reduction to 0.153 eV, and a work-function change of 0.85 eV. The pronounced response to HF is associated with its strong interaction with the surface, promoted by the high electronegativity of fluorine, which leads to substantial interfacial charge redistribution and stronger perturbation of the electronic states. CO also produces a significant electronic response, reducing the band gap to 0.242 eV and inducing a work-function change of 0.31 eV. In contrast, H₂, CH₄, CO₂, and C₂H₄ exhibit comparatively weak interactions and produce only modest modifications of the electronic structure. Electron-density difference, electron-localization-function, projected-density-of-states, and reduced-density-gradient analyses consistently reveal the distinct nature of the gas-surface interactions. The calculated temperature-dependent sensing response further demonstrates the strong selectivity of penta-NiO₂ toward HF and CO. These results suggest that penta-NiO₂ is a promising theoretical candidate for selective detection of HF and CO associated with lithium-ion battery thermal runaway.
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BibTeX
@article{haque2026firstprinciples,
title = {{First-principles investigation of penta-NiO₂ monolayer for selective detection of thermal-runaway gases from lithium-ion batteries.}},
author = {Md Aminul Haque and Methila Akter and Abu Talha and Md Alamgir Badsha and Abdullah Al Roman},
journal = {RSC advances},
year = {2026},
month = oct,
doi = {10.1039/d6ra08458c},
url = {https://europepmc.org/article/MED/42923743},
note = {CC BY-NC},
}
RIS
TY - JOUR
TI - First-principles investigation of penta-NiO₂ monolayer for selective detection of thermal-runaway gases from lithium-ion batteries.
AU - Md Aminul Haque
AU - Methila Akter
AU - Abu Talha
AU - Md Alamgir Badsha
AU - Abdullah Al Roman
PY - 2026
DA - 2026/10/22
JO - RSC advances
DO - 10.1039/d6ra08458c
UR - https://europepmc.org/article/MED/42923743
AB - Lithium-ion battery thermal runaway releases hazardous gases that require rapid and reliable detection to ensure operational safety. In this work, first-principles density functional theory calculations are employed to systematically investigate the sensing performance of a two-dimensional penta-NiO₂ monolayer toward representative thermal-runaway gases, including H₂, CO, CO₂, C₂H₄, CH₄, and HF. The optimized penta-NiO₂ monolayer exhibits favorable structural and dynamic stability and possesses a narrow semiconducting band gap of 0.621 eV. Gas adsorption substantially modifies the electronic properties of the monolayer, with the magnitude of the response strongly dependent on the adsorbed species. Among the investigated gases, HF exhibits the strongest interaction with penta-NiO₂, characterized by an adsorption energy of -0.831 eV, pronounced charge redistribution, a large band-gap reduction to 0.153 eV, and a work-function change of 0.85 eV. The pronounced response to HF is associated with its strong interaction with the surface, promoted by the high electronegativity of fluorine, which leads to substantial interfacial charge redistribution and stronger perturbation of the electronic states. CO also produces a significant electronic response, reducing the band gap to 0.242 eV and inducing a work-function change of 0.31 eV. In contrast, H₂, CH₄, CO₂, and C₂H₄ exhibit comparatively weak interactions and produce only modest modifications of the electronic structure. Electron-density difference, electron-localization-function, projected-density-of-states, and reduced-density-gradient analyses consistently reveal the distinct nature of the gas-surface interactions. The calculated temperature-dependent sensing response further demonstrates the strong selectivity of penta-NiO₂ toward HF and CO. These results suggest that penta-NiO₂ is a promising theoretical candidate for selective detection of HF and CO associated with lithium-ion battery thermal runaway.
SN - 2046-2069
ER -