<br>针铁矿和锂云母对 H2O2 的催化活性：从 5-溴水杨酸去除机制和密度泛函理论计算中获得见解（ID：CHEM114760）,Chemosphere

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针铁矿和锂云母对 H2O2 的催化活性：从 5-溴水杨酸去除机制和密度泛函理论计算中获得见解（ID：CHEM114760）
Chemosphere ( IF 8.1 ) Pub Date : 2023-03-30 , DOI: 10.1016/j.chemosphere.2023.138551
Wanyi Huang ₁ , Yixing Yuan ₁ , Dan Zhong ₁ , Peng Zhang ₁ , Arvin Liangdy ₂ , Teik-Thye Lim ₂ , Wencheng Ma ₁ , Yuan Yuan ₃

Affiliation

我们比较了针铁矿（α-FeOOH）/H2O2 和鳞片石（γ-FeOOH）/H2O2 系统中 5-溴水杨酸（BSA）的消除。结果表明，BSA （10 mg L-1）可以成功吸附在 α-和 γ-FeOOH （0.5 g L-1）上，然后在添加 H 2 O 2 （14.7 mM）后有效降解。BSA 在 α 和 γ-FeOOH 上的吸附遵循准二级吸附动力学模型，其中 γ-FeOOH 比 α-FeOOH 具有更强的吸附能力。在 α-FeOOH/H2O2 系统中，BSA 降解与准二级动力学拟合良好，而 γ-FeOOH/H2O2 系统中的氧化具有两阶段准一级动力学。这两个系统的电子顺磁共振（EPR）结果揭示了 •OH 和 •OOH 的存在，自由基捕获的进一步测试表明它们在降解 BSA 方面占主导地位。基于电子结构分析，电子更容易从 H2O2 分子转移到 α-FeOOH 的 Fe 原子上，解释了密度泛函理论（DFT）的计算结果，该结果表明 α-FeOOH 在催化 H2O2 分解方面表现更好。然而，自由基更有可能从 γ-FeOOH 中解吸，这使得 γ-FeOOH/H2O2 系统更有效地降解 BSA。

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Catalytic activity of H2O2 by goethite and lepidocrocite: Insight from 5-bromosalicylic acid removal mechanism and density functional theory calculation (ID:CHEM114760)

We have compared the elimination of 5-bromosalicylic acid (BSA) in the systems of goethite (α-FeOOH)/H2O2 and lepidocrocite (γ-FeOOH)/H2O2. The results demonstrated that BSA (10 mg L−1) could be successfully adsorbed on α- and γ-FeOOH (0.5 g L−1) and then effectively degraded after the addition of H2O2 (14.7 mM). BSA adsorption on both α- and γ-FeOOH followed pseudo-second order adsorption kinetic models, with γ-FeOOH having greater adsorption ability than α-FeOOH. In the α-FeOOH/H2O2 system, BSA degradation was well fitted with the pseudo-second order kinetics, whereas the oxidation in γ-FeOOH/H2O2 system had a two-stage pseudo-first order kinetics. Electron paramagnetic resonance (EPR) results for these two systems revealed the presence of •OH and •OOH, and further tests with radical captures demonstrated their dominance in degrading BSA. Based on the electronic structure analysis, electrons were more easily transferred from the H2O2 molecule to the Fe atoms of α-FeOOH, explaining the density functional theory (DFT) calculation results, which showed that α-FeOOH performed better in catalyzing the decomposition of H2O2. However, the free radicals are more likely to desorb from γ-FeOOH, which made the γ-FeOOH/H2O2 system more efficient in degrading BSA.

更新日期：2023-03-30

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