Theoretical and experimental investigation of UV–Vis absorption spectra in plasma-activated water

IF 1.5 4区物理与天体物理 Q3 OPTICS

The European Physical Journal D Pub Date : 2025-10-14 DOI:10.1140/epjd/s10053-025-01074-y

Nilton F. Azevedo Neto, Orisson P. Gomes, Felipe S. Miranda, Paulo N. Lisboa-Filho, Augusto Batagin-Neto, Didier Bégué, Rodrigo S. Pessoa

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Abstract

This research comprehensively examines the physicochemical and optical properties of plasma-activated water (PAW) produced by a serially associated dielectric barrier discharge (DBD) and gliding arc plasma jet (GAPJ) system. Experimental UV–Vis spectroscopy identified prominent absorption bands attributed to reactive oxygen and nitrogen species (RONS) such as nitrite (NO₂⁻), nitrate (NO₃⁻), hydrogen peroxide (H₂O₂), nitrous acid (HNO₂), and nitric acid (HNO₃). To precisely interpret the complex and overlapping experimental spectra, density functional theory (DFT) simulations were utilized to model electronic transitions. These theoretical findings crucially revealed the influence of protonation on the optical features, showing blue-shifted bands for ionic species and red-shifted bands for their protonated forms.

Graphic abstract

Integrated UV-Vis and TD-DFT analysis of Plasma-Activated Water (PAW) from a serial DBD-GAPJ system, highlighting the decisive influence of protonation on the optical features of RONS

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等离子体活化水中UV-Vis吸收光谱的理论与实验研究

本研究全面考察了介电阻挡放电（DBD）和滑动电弧等离子体射流（GAPJ）串联相关系统产生的等离子体活化水（PAW）的物理化学和光学特性。实验紫外-可见光谱发现，亚硝酸盐（NO2−）、硝酸盐（NO3−）、过氧化氢（H2O2）、亚硝酸（HNO2）和硝酸（HNO3）等活性氧和氮物质（RONS）的显著吸收带。为了精确解释复杂和重叠的实验光谱，利用密度泛函理论（DFT）模拟电子跃迁。这些理论发现至关重要地揭示了质子化对光学特性的影响，显示了离子种类的蓝移带和质子化形式的红移带。图摘要对连续DBD-GAPJ系统的等离子体活化水（PAW）进行了UV-Vis和TD-DFT综合分析，突出了质子化对RONS光学特性的决定性影响

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来源期刊

The European Physical Journal D 物理-物理：原子、分子和化学物理

CiteScore

3.10

自引率

11.10%

发文量

213

审稿时长

3 months

期刊介绍： The European Physical Journal D (EPJ D) presents new and original research results in: Atomic Physics; Molecular Physics and Chemical Physics; Atomic and Molecular Collisions; Clusters and Nanostructures; Plasma Physics; Laser Cooling and Quantum Gas; Nonlinear Dynamics; Optical Physics; Quantum Optics and Quantum Information; Ultraintense and Ultrashort Laser Fields. The range of topics covered in these areas is extensive, from Molecular Interaction and Reactivity to Spectroscopy and Thermodynamics of Clusters, from Atomic Optics to Bose-Einstein Condensation to Femtochemistry.