Pure zinc oxide, single-doped zinc oxide as 2 wt% of Lanthanum as (La DZ NPs), 2 wt% of Samarium (Sm DZ NPs), and 2 wt% of Strontium as (Sr DZ NPs), and tri-doped (Sm, La, Sr, T DZ NPs) were synthesized with a hydrothermal method. Additionally, these nanomaterials are used as an effective photocatalytic for the degradation of Reactive Red 43. These nanomaterials’ optical, particle size distribution, structural properties, and morphology were analyzed using X-ray diffraction (XRD), Fourier-transform infrared spectroscopy (FT-IR), ultraviolet (UV) light, photoluminescence (PL), scanning electron microscopy (SEM) and energy-dispersive X-ray (XPS), transmission electron microscopy (TEM), and the point of zero charges (pHpzc). Molecular modeling simulation was calculated using density functional theory (DFT) to confirm some characterization. Moreover, these studies showed the crystal structure parameters changed with doped nanomaterials, and the experimental band gap fit theoretical calculation and demonstrated the reason for the widening of the band gap. An enhancement in the surface area of Sr DZ NPs recorded high value (SBET = 37.43 m²/g) indicated that it can be used as an efficient photocatalyst, where Sr DZ NPs showed the best photodegradation % of Reactive Red 43 dye with 93.43% compared to PZ (72.88%), La DZ NPs (52.54 3%), Sm DZ NPs (31.99%), and La, Sm, Sr T DZ NPs (20.55%). Furthermore, the pseudo-first-order kinetic model better fits the R² values. Finally, the mechanism of degradation has been related to electronic configuration. In addition, the recyclability showed stability of nanomaterials under UV irradiation.

Graphical abstract

中文翻译：

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用 Sm3+、La3+ 和 Sr2+/ZnO 单掺杂和三掺杂纳米材料对 ZnO 进行光催化降解的新型功能化：合成、DFT、动力学

纯氧化锌、单掺杂氧化锌，其中 2 wt% 的镧（La DZ NPs）、2 wt% 的钐（Sm DZ NPs）和 2 wt% 的锶（Sr DZ NPs），以及三掺杂(Sm、La、Sr、T DZ NPs) 采用水热法合成。此外，这些纳米材料还被用作活性红 43 降解的有效光催化剂。使用 X 射线衍射 (XRD)、傅里叶变换红外光谱 (FT) 分析了这些纳米材料的光学、粒径分布、结构性质和形态。 -IR)、紫外 (UV) 光、光致发光 (PL)、扫描电子显微镜 (SEM) 和能量色散 X 射线 (XPS)、透射电子显微镜 (TEM) 和零电荷点 (pHpzc)。使用密度泛函理论（DFT）计算分子建模模拟以确认一些表征。而且，这些研究表明，掺杂纳米材料的晶体结构参数发生了变化，实验带隙符合理论计算，并论证了带隙变宽的原因。Sr DZ NP 的表面积增加记录了高值 (SBET = 37.43 m² /g) 表明它可以用作高效的光催化剂，其中 Sr DZ NPs 对活性红 43 染料的光降解率最好，为 93.43%，而 PZ (72.88%)、La DZ NPs (52.54 3%)、Sm DZ 纳米颗粒 (31.99%) 和 La、Sm、Sr T DZ 纳米颗粒 (20.55%)。此外，伪一级动力学模型更好地拟合了R ²值。最后，降解机制与电子构型有关。此外，可回收性表明纳米材料在紫外线照射下的稳定性。

图形概要