Çetin Yarkın A, Escorihuela Laura, Martorell Benjamí, Serratosa Francesc
Departament d'Enginyeria Informàtica i Matemàtiques, Universitat Rovira i Virgili, Av. Països Catalans 26, Campus Sescelades, 43007 Tarragona, Catalunya, Spain.
Departament d'Enginyeria Química, Universitat Rovira i Virgili, Av. Països Catalans 26, Campus Sescelades, 43007 Tarragona, Catalunya, Spain.
ACS Omega. 2025 Feb 2;10(5):4449-4457. doi: 10.1021/acsomega.4c07557. eCollection 2025 Feb 11.
Metal oxides (MOs) are the key materials in applications of biomedicine industrial technologies due to their versatile features. Knowing their possible toxicity level is crucial given some specific environments, particularly in water. We have learned that their reactivity almost depends on the electronic structure on the surface of the MOs. Thus, a detailed understanding of the electronic structure on the surface and its reactivity processes is useful for determining the toxicity in MOs and defining good descriptive parameters. We simulated the interaction of ZnO and TiO slab models with water and checked their geometric and electronic structure changes from the bulk of the material to the water interface. To this end, we used the density functional tight binding theory coupled with finite temperature molecular dynamics. We have observed the interaction of water with the MO surface in terms of electronic and geometric parameters for several conditions, such as temperature, hydrogenated or clean, and exposed surface. In doing so, we provide molecular-level insights into topographical and electronic processes on MO surfaces besides finding critical points on the surface that can explain the initialization of dissolution processes. Thus, we reveal information about potential toxicity descriptors in a systematic analysis approach.
金属氧化物（MOs）因其多样的特性而成为生物医学工业技术应用中的关键材料。考虑到某些特定环境，特别是在水中，了解它们可能的毒性水平至关重要。我们已经了解到它们的反应性几乎取决于金属氧化物表面的电子结构。因此，详细了解表面的电子结构及其反应过程，对于确定金属氧化物的毒性和定义良好的描述参数很有帮助。我们模拟了ZnO和TiO平板模型与水的相互作用，并检查了它们从材料本体到水界面的几何和电子结构变化。为此，我们使用了密度泛函紧束缚理论结合有限温度分子动力学。我们在几种条件下，如温度、氢化或清洁以及暴露表面等，从电子和几何参数方面观察了水与金属氧化物表面的相互作用。通过这样做，我们不仅找到了可以解释溶解过程初始化的表面关键点，还提供了关于金属氧化物表面形貌和电子过程的分子层面见解。因此，我们以系统分析的方法揭示了有关潜在毒性描述符的信息。
