González Silvia, Jaramillo-Fierro Ximena
Departamento de Química, Facultad de Ciencias Exactas y Naturales, Universidad Técnica Particular de Loja, San Cayetano Alto, Loja 1101608, Ecuador.
Int J Mol Sci. 2025 Sep 15;26(18):8989. doi: 10.3390/ijms26188989.
This study explores the thermochemical properties and formation mechanisms of reactive oxygen species (ROS) relevant to photocatalytic processes, aiming to clarify their molecular characteristics and reaction dynamics. The research focuses on key ROS, including the superoxide anion radical (O), hydrogen peroxide (HO), singlet oxygen (O), and hydroxyl radical (OH), employing Møller-Plesset second-order perturbation theory (MP2)-level quantum chemical calculations. Solvent effects were modeled using water to simulate conditions commonly found in photocatalytic environments. The computed energetic profiles and stabilities of the ROS offer insights into their relative reactivities and possible interconversion pathways. These findings enhance the understanding of how ROS behave under photocatalytic conditions, with implications for their role in degradation mechanisms and redox cycles. Overall, the results support the development and optimization of photocatalytic technologies for environmental applications, including pollutant degradation and disinfection of water and air.
本研究探讨了与光催化过程相关的活性氧物种（ROS）的热化学性质和形成机制，旨在阐明其分子特征和反应动力学。该研究聚焦于关键的ROS，包括超氧阴离子自由基（O）、过氧化氢（HO）、单线态氧（O）和羟基自由基（OH），采用二级微扰理论（MP2）水平的量子化学计算。使用水来模拟光催化环境中常见的条件，对溶剂效应进行建模。计算得到的ROS的能量分布和稳定性为其相对反应活性和可能的相互转化途径提供了见解。这些发现增进了对ROS在光催化条件下行为的理解，对其在降解机制和氧化还原循环中的作用具有启示意义。总体而言，研究结果支持了用于环境应用的光催化技术的开发和优化，包括污染物降解以及水和空气的消毒。
