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Production of praseodymium-139 through ({}^{140}text{Ce}left( text{p,,2n} right){}^{139}!Pr) reaction: comparative analysis of theoretical simulation and experimental approaches ({}^{140}text{Ce}left( text{p,,2n} right){}^{139}!Pr)反应制备镨-139:理论模拟与实验方法的比较分析
IF 1.6 3区 化学 Q3 CHEMISTRY, ANALYTICAL Pub Date : 2025-12-05 DOI: 10.1007/s10967-025-10536-x
Marzieh Yektaei, Tayeb Kakavand, Mohammad Mirzaei, Amir Hosein Alinejad

This study presents a comprehensive investigation into the production of 139Pr, encompassing both theoretical and experimental approaches. The theoretical aspect of the research involves an in-depth exploration of various excitation functions for potential reactions leading to the production of 139Pr. Using the TALYS-1.9 code, a wide array of reactions involving different targets (Ce, La, Nd, and Pr) and projectiles (protons, deuterons, and alphas) was analyzed. The results from the TALYS code revealed that 140Ce served as the most promising target. Subsequently, the SRIM code was employed to determine the optimal thickness of the 140Ce target for the proposed reactions. In the experimental approach, the preparation of the target was done using tablet method, resulting in the creation of four disk-shaped tablets. These tablets were then subjected to irradiation with a proton beam in the energy range of 30 MeV. The outcome of this comprehensive study culminated in a substantial production yield of 34.2 mCi/u.A.h, demonstrating excellent agreement with similar experimental processes conducted by other researchers.

本研究对139Pr的生产进行了全面的研究,包括理论和实验方法。该研究的理论方面涉及深入探索导致139Pr生成的潜在反应的各种激发函数。使用TALYS-1.9代码,分析了一系列涉及不同目标(Ce, La, Nd和Pr)和抛射物(质子,氘核和α)的反应。TALYS代码的结果显示140Ce是最有希望的目标。随后,使用SRIM代码确定所提出反应的140Ce靶材的最佳厚度。在实验方法中,采用片剂法制备靶物,得到了四个圆盘状片剂。然后,这些药片受到能量范围为30兆电子伏特的质子束照射。这项综合研究的结果最终达到了34.2 mCi/ ua.h的可观产量,与其他研究人员进行的类似实验过程非常一致。
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引用次数: 0
Uranium capture and recovery by zeolites-based materials 沸石基材料捕获和回收铀
IF 1.6 3区 化学 Q3 CHEMISTRY, ANALYTICAL Pub Date : 2025-12-05 DOI: 10.1007/s10967-025-10529-w
Mengqi Wang, Gang Yang

Uranium garners enough attention, not only as a high priority contaminant but also as the major infrastructure of nuclear energy systems. This review comprehensively discusses uranium(VI) capture by zeolite-based materials. Among various factors, pore size and pH play critical roles. Morphological control, surface modification and composite formation are effective to promote uranium capture. Mesoporous SBA-15 and MCM-41 with surface modification have uranium(VI) adsorption of 804.8 and 807.3 mg/g, and show prospects for uranium extraction from seawater. The updated understanding feeds back design of zeolite-based scavengers, which hopefully resolve the burgeoning energy demand and deteriorating ecological environment towards a sustainable society.

铀不仅作为一种高度优先的污染物,而且作为核能系统的主要基础设施,受到了足够的关注。本文综述了沸石基材料捕获铀(ⅵ)的方法。在各种因素中,孔径和pH值起着关键作用。形态控制、表面修饰和复合材料的形成是促进铀捕获的有效方法。表面改性后的介孔SBA-15和MCM-41对铀(VI)的吸附量分别为804.8和807.3 mg/g,具有较好的海水提铀前景。最新的认识反馈了基于沸石的清除剂的设计,有望解决日益增长的能源需求和日益恶化的生态环境,走向可持续发展的社会。
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引用次数: 0
Surface modification of graphite using surface active agent for 99Mo(VI) recovery from aqueous solutions 用表面活性剂对石墨进行表面改性,从水溶液中回收99Mo(VI)
IF 1.6 3区 化学 Q3 CHEMISTRY, ANALYTICAL Pub Date : 2025-12-01 DOI: 10.1007/s10967-025-10570-9
Mohamed A. Attia, Mohamed A. Ghamry, Moustafa A. Hamoud, Mamdoh R. Mahmoud

Graphite surface is modified in the present study using cetyltrimethylammonium bromide and the resultant material, graphite-CTAB is evaluated as an adsorbent for 99Mo(VI) anions. The surface modification was confirmed through Fourier-transform infrared spectroscopy (FTIR), X-ray diffraction (XRD), and Brunauer–Emmett–Teller (BET) surface area analysis. The introduction of CTAB onto the graphite surface resulted in the incorporation of positively charged quaternary ammonium groups (–N+(CH3)3), which significantly enhanced the adsorption capacity by enabling strong interactions with molybdate species. Batch adsorption experiments demonstrated that the optimal conditions for molybdenum adsorption occurred at pH 3. Equilibrium was rapidly attained within one hour, and an adsorbent mass of 0.1 g was found to be optimal. Adsorption efficiency decreased at higher ionic strength of the solution using NaCl. Desorption studies identified Na₂CO₃ as the most effective desorbing agent for recovering molybdenum from graphite-CTAB. Kinetic modeling of the adsorption data best fit the pseudo-second-order model, suggesting chemisorption. Furthermore, equilibrium data were well described by the Langmuir isotherm model, indicating monolayer adsorption on a homogeneous surface, with a maximum adsorption capacity of 99Mo(VI) of 18.6 mg/g. Thermodynamic analysis revealed the process to be spontaneous, endothermic, and overall favorability of the adsorption process.

用十六烷基三甲基溴化铵对石墨表面进行了改性,并评价了石墨- ctab对99Mo(VI)阴离子的吸附剂性能。通过傅里叶变换红外光谱(FTIR)、x射线衍射(XRD)和布鲁诺尔-埃米特-泰勒(BET)表面积分析证实了表面改性。将CTAB引入石墨表面,使带正电的季铵基团(-N +(CH3)3)掺入,与钼酸盐形成强相互作用,显著增强了石墨的吸附能力。间歇式吸附实验表明,pH为3时,钼的吸附效果最佳。在1小时内迅速达到平衡,发现吸附剂质量为0.1 g是最佳的。NaCl溶液的离子强度越高,吸附效率越低。解吸研究表明,Na₂CO₃是从石墨- ctab中回收钼最有效的解吸剂。吸附数据的动力学建模最符合伪二阶模型,表明是化学吸附。Langmuir等温线模型很好地描述了平衡数据,表明在均匀表面上有单层吸附,99Mo(VI)的最大吸附量为18.6 mg/g。热力学分析表明,该吸附过程是自发的,吸热的,总体上是有利的。
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引用次数: 0
Radiological risk from natural radioactivity in cereal-based foods: age-specific assessment in Turkish consumers 谷类食品中天然放射性的辐射风险:土耳其消费者的年龄特异性评估
IF 1.6 3区 化学 Q3 CHEMISTRY, ANALYTICAL Pub Date : 2025-12-01 DOI: 10.1007/s10967-025-10557-6
Gülçin Bilgici Cengiz, İlyas Çağlar, Fatma Çifcibaşı

This study evaluates the radiological health risks associated with naturally occurring radionuclides (226Ra, 232Th and 40K) in 10 breakfast cereal and 15 biscuit samples commonly consumed in Turkey. Activity concentrations were measured using a NaI(Tl) γ-ray spectrometer and ranged from 8.3 to 18.9, 4.1–16.4 and 49.1–125 Bq kg−1, respectively. Estimated mean annual ingestion doses were 143 µSv y−1 (children) and 130 µSv y−1 (adults) from cereals, and 140 µSv y−1 (children) and 127 µSv y−1 (adults) from biscuits, all below the ICRP 1 mSv y−1 limit. Average ELCR values were 1.8 × 10−4 (children) and 3.4 × 10−4 (adults) for cereals, and 1.0 × 10−4 (children) and 3.3 × 10−4 (adults) for biscuits, aligning with UNSCEAR estimates. Although risks are low, regular surveillance of food radioactivity remains important.

本研究评估了土耳其常见的10种早餐麦片和15种饼干样品中天然存在的放射性核素(226Ra、232Th和40K)所带来的放射性健康风险。利用NaI(Tl) γ射线谱仪测定活性浓度,测定范围分别为8.3 ~ 18.9、4.1 ~ 16.4和49.1 ~ 125 Bq kg−1。估计谷物的年平均摄入剂量为143µSv y - 1(儿童)和130µSv y - 1(成人),饼干的年平均摄入剂量为140µSv y - 1(儿童)和127µSv y - 1(成人),均低于ICRP 1毫西弗y - 1限值。谷物的平均ELCR值为1.8 × 10−4(儿童)和3.4 × 10−4(成人),饼干的平均ELCR值为1.0 × 10−4(儿童)和3.3 × 10−4(成人),与UNSCEAR的估计一致。虽然风险很低,但定期监测食品放射性仍然很重要。
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引用次数: 0
A method for correcting neutron self-shielding in PGNAA using optimization algorithms and Monte Carlo simulations 基于优化算法和蒙特卡罗模拟的PGNAA中子自屏蔽校正方法
IF 1.6 3区 化学 Q3 CHEMISTRY, ANALYTICAL Pub Date : 2025-12-01 DOI: 10.1007/s10967-025-10495-3
Zhenhua Zhang, Zeliang Wang, Can Cheng, Wenbao Jia, Chenmin Xiao, Yumeng Cui

In prompt gamma neutron activation analysis, neutron self-shielding effects constitute a critical factor influencing the accuracy of quantitative elemental analysis. This study develops a neutron self-shielding correction method integrating Monte Carlo simulations with an optimization algorithm. Measurements were conducted using Cl as the target analyte with an Am-Be neutron source and a high-purity germanium detector. A functional relationship between Cl concentration and characteristic gamma-ray counts was established, and a leave-one-out cross-validation was applied. The concentrations of unknown samples were predicted via the optimization algorithm. The results demonstrate that the relative errors between predicted and reference values remain below 8%.

在快速伽马中子活化分析中,中子自屏蔽效应是影响定量元素分析准确性的关键因素。本文提出了一种将蒙特卡罗模拟与优化算法相结合的中子自屏蔽校正方法。测量以Cl为目标分析物,用Am-Be中子源和高纯度锗探测器进行。建立了氯离子浓度与特征伽马射线计数之间的函数关系,并进行了留一交叉验证。通过优化算法预测未知样品的浓度。结果表明,预测值与参考值的相对误差保持在8%以下。
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引用次数: 0
Radiopharmaceutical development of alpha mangostin derivative [131I]I-AMB10: radiosynthesis, in silico, and cellular internalization against human breast cancer cell lines α -山竹苷衍生物[131I]I-AMB10的放射性药物开发:放射性合成、硅合成和细胞内化对人乳腺癌细胞系的抑制作用
IF 1.6 3区 化学 Q3 CHEMISTRY, ANALYTICAL Pub Date : 2025-12-01 DOI: 10.1007/s10967-025-10531-2
Isti Daruwati, Richa Mardianingrum, Yanuar Setiadi, Veronika Yulianti Susilo, Alfian Mahardika Forentin, Ligwina Dita Pertiwi,  Ruswanto, Rizky Juwita Sugiharti, Tri Hanggono Achmad, Mukh Syaifudin, Muchtaridi Muchtaridi

[131I]I-AMB10, a synthetic derivative of alpha mangostin, was developed to target estrogen receptor alpha (ERα)-positive breast cancer. Radiolabeled using iodine-131 via chloramine-T oxidation, it achieved high radiochemical purity (97.53 ± 1.08%). The compound exhibited moderate lipophilicity (log P = 0.67 ± 0.13) and plasma protein binding (73.66 ± 4.99%). Internalization studies revealed higher uptake in T-47D cells compared to MCF-7 cells, indicating selective affinity for ER + lines. Computational study of the compound showed high binding affinity and stability in the binding pocket of the ERα receptor. These results suggest that [131I]I-AMB10 has potential as a targeted theranostic agent for ERα-positive breast cancer.

[131I]人工合成的α山竹苷衍生物I-AMB10用于雌激素受体α (ERα)阳性乳腺癌。经氯胺- t氧化碘-131进行放射性标记,获得了较高的放射化学纯度(97.53±1.08%)。该化合物具有中等亲脂性(log P = 0.67±0.13)和血浆蛋白结合性(73.66±4.99%)。内化研究显示,与MCF-7细胞相比,T-47D细胞的摄取更高,表明对ER +细胞系有选择性亲和力。计算研究表明,该化合物在ERα受体的结合口袋中具有较高的结合亲和力和稳定性。这些结果提示[131I]I-AMB10有潜力作为er α阳性乳腺癌的靶向治疗药物。
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引用次数: 0
Study on the mineralization of TBP/n-dodecane using O3/H2O2 advanced oxidation process O3/H2O2深度氧化法矿化TBP/正十二烷的研究
IF 1.6 3区 化学 Q3 CHEMISTRY, ANALYTICAL Pub Date : 2025-12-01 DOI: 10.1007/s10967-025-10579-0
Sijie Yin, Ji Jia, Lijun Huo, Wendong Feng, Xiangbiao Yin

Spent tributyl phosphate (TBP) dissolved in n-dodecane is a kind of radioactive organic waste that requires effective treatment in nuclear fuel reprocessing. This study optimized and evaluated the mineralization of TBP/n-dodecane using O3/H2O2 advanced oxidation process. Under optimal conditions (pH 7.0, H2O2 dosage of 86.3 mL, O3 concentration of 159.7 mg L−1, and reaction time of 12 h), a mineralization efficiency of 96.6% was achieved, with a residual TOC of 759.0 mg L−1. The results show that the reaction process conforms to a pseudo-first-order kinetics.

溶解于正十二烷中的磷酸三丁酯(TBP)是一种放射性有机废弃物,在核燃料后处理中需要进行有效处理。本研究利用O3/H2O2深度氧化工艺对TBP/正十二烷的矿化进行了优化和评价。在最佳条件下(pH 7.0, H2O2用量86.3 mL, O3浓度159.7 mg L−1,反应时间12 h),矿化率为96.6%,剩余TOC为759.0 mg L−1。结果表明,反应过程符合准一级动力学。
{"title":"Study on the mineralization of TBP/n-dodecane using O3/H2O2 advanced oxidation process","authors":"Sijie Yin,&nbsp;Ji Jia,&nbsp;Lijun Huo,&nbsp;Wendong Feng,&nbsp;Xiangbiao Yin","doi":"10.1007/s10967-025-10579-0","DOIUrl":"10.1007/s10967-025-10579-0","url":null,"abstract":"<div><p>Spent tributyl phosphate (TBP) dissolved in n-dodecane is a kind of radioactive organic waste that requires effective treatment in nuclear fuel reprocessing. This study optimized and evaluated the mineralization of TBP/n-dodecane using O<sub>3</sub>/H<sub>2</sub>O<sub>2</sub> advanced oxidation process. Under optimal conditions (pH 7.0, H<sub>2</sub>O<sub>2</sub> dosage of 86.3 mL, O<sub>3</sub> concentration of 159.7 mg L<sup>−1</sup>, and reaction time of 12 h), a mineralization efficiency of 96.6% was achieved, with a residual TOC of 759.0 mg L<sup>−1</sup>. The results show that the reaction process conforms to a pseudo-first-order kinetics.</p></div>","PeriodicalId":661,"journal":{"name":"Journal of Radioanalytical and Nuclear Chemistry","volume":"334 12","pages":"8779 - 8788"},"PeriodicalIF":1.6,"publicationDate":"2025-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146007254","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Efficient uranium extraction by regulating the surface positive charge density of layered materials 调节层状材料表面正电荷密度的高效提铀方法
IF 1.6 3区 化学 Q3 CHEMISTRY, ANALYTICAL Pub Date : 2025-12-01 DOI: 10.1007/s10967-025-10594-1
Ziyang Wang, Chao Jiang, Huilian Mo, Siyi Wang, Jing Wang, Jingyu Yu, Suwen Chen

With the rapid expansion of the nuclear industry and growing emphasis on sustainable development, the extraction of uranium from seawater has garnered significant attention. Consequently, the development of highly efficient uranium adsorbent materials has become an urgent priority. This study delved deeply into the impact of regulating the surface positive charge density of layered double hydroxides (LDHs) on uranium extraction performance, using the LDHs-(Zn/Al) system as the subject of research for a series of systematic studies. The investigation selected Zn2+ and Al3+ as the layer cation combinations. By precisely regulating the Zn/Al molar ratio (ranging from 2:1 to 6:1) in the precursor, a series of LDHs-(Zn/Al) with regular crystal structures were successfully synthesized, and the layer composition was gradually adjusted. Adsorption experiments revealed that the maximum uranium extraction capacity in simulated seawater reached 31.15 mg/g. Furthermore, against a seawater backdrop, when the uranium concentration ranged from 3.3 to 100 ppb, the solid–liquid ratio is 0.25 g/L, and the uranium extraction efficiency exceeds 95%. These outstanding experimental outcomes suggest that this study offers a novel design strategy for creating efficient and stable uranium extraction materials from seawater, holding significant theoretical implications and practical potential.

随着核工业的迅速发展和对可持续发展的日益重视,从海水中提取铀引起了人们的极大关注。因此,开发高效的铀吸附材料已成为当务之急。本研究以层状双氢氧化物(LDHs) -(Zn/Al)体系为研究对象,深入研究了调节层状双氢氧化物(LDHs)表面正电荷密度对铀萃取性能的影响。研究选择Zn2+和Al3+作为层阳离子组合。通过精确调节前驱体中Zn/Al的摩尔比(2:1 ~ 6:1),成功合成了一系列具有规则晶体结构的LDHs-(Zn/Al),并逐步调整了层组成。吸附实验表明,模拟海水中铀的最大萃取量为31.15 mg/g。此外,在海水背景下,当铀浓度在3.3 ~ 100 ppb范围内时,固液比为0.25 g/L,铀的萃取效率超过95%。这些突出的实验结果表明,本研究为从海水中提取高效稳定的铀材料提供了一种新的设计策略,具有重要的理论意义和实践潜力。
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引用次数: 0
Radiolytic degradation of 240Plutonium and 242Plutonium oxalates 240 -钚和242 -钚草酸盐的放射性降解
IF 1.6 3区 化学 Q3 CHEMISTRY, ANALYTICAL Pub Date : 2025-12-01 DOI: 10.1007/s10967-025-10487-3
Jason R. Darvin, Weslee A. Kersey, Eliel Villa-Aleman, Don D. Dick, Thomas C. Shehee, Bryan J. Foley, Austin L. Dorris, Kyle C. Hartig

Raman, FTIR, and diffuse reflectance spectroscopy were used to study the auto-radiolytic degradation of 240Pu and 242Pu oxalates. The significant differences in the lifetimes of 240Pu and 242Pu enabled the differentiation between environmental and radiolytic mechanisms. 240Pu oxalates were observed to decompose to PuOCO3 at intermediate times (~ 20 weeks) followed by partial conversion to PuO2 at times greater than one year. Atmospheric oxidation was shown to be the primary decomposition mechanism for 242Pu(IV) oxalate, and the alpha radiolysis of aquo and oxalate ligands serves as a secondary decomposition mechanism. This study offers a fresh perspective on radiolytic aging, which is crucial for long-term storage applications.

采用拉曼光谱、傅里叶红外光谱和漫反射光谱研究了240Pu和242Pu草酸盐的自辐射降解。240Pu和242Pu在寿命上的显著差异使其能够区分环境机制和辐射机制。240Pu草酸盐在中间时间(~ 20周)分解为PuOCO3,然后在超过一年的时间部分转化为PuO2。大气氧化是242Pu(IV)草酸盐的主要分解机制,水和草酸配体的α辐射分解是次要分解机制。该研究为辐射老化提供了一个新的视角,这对长期储存应用至关重要。
{"title":"Radiolytic degradation of 240Plutonium and 242Plutonium oxalates","authors":"Jason R. Darvin,&nbsp;Weslee A. Kersey,&nbsp;Eliel Villa-Aleman,&nbsp;Don D. Dick,&nbsp;Thomas C. Shehee,&nbsp;Bryan J. Foley,&nbsp;Austin L. Dorris,&nbsp;Kyle C. Hartig","doi":"10.1007/s10967-025-10487-3","DOIUrl":"10.1007/s10967-025-10487-3","url":null,"abstract":"<div><p>Raman, FTIR, and diffuse reflectance spectroscopy were used to study the auto-radiolytic degradation of <sup>240</sup>Pu and <sup>242</sup>Pu oxalates. The significant differences in the lifetimes of <sup>240</sup>Pu and <sup>242</sup>Pu enabled the differentiation between environmental and radiolytic mechanisms. <sup>240</sup>Pu oxalates were observed to decompose to PuOCO<sub>3</sub> at intermediate times (~ 20 weeks) followed by partial conversion to PuO<sub>2</sub> at times greater than one year. Atmospheric oxidation was shown to be the primary decomposition mechanism for <sup>242</sup>Pu(IV) oxalate, and the alpha radiolysis of aquo and oxalate ligands serves as a secondary decomposition mechanism. This study offers a fresh perspective on radiolytic aging, which is crucial for long-term storage applications.</p></div>","PeriodicalId":661,"journal":{"name":"Journal of Radioanalytical and Nuclear Chemistry","volume":"334 12","pages":"8929 - 8942"},"PeriodicalIF":1.6,"publicationDate":"2025-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146007182","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Comparative first-principles investigation of ({{textrm{UF}}_{6}}) adsorption on silicene, germanene, and stanene ({{textrm{UF}}_{6}})吸附在硅烯、锗烯和斯坦烯上的第一性原理比较研究
IF 1.6 3区 化学 Q3 CHEMISTRY, ANALYTICAL Pub Date : 2025-11-26 DOI: 10.1007/s10967-025-10566-5
Jaouad Ouhrir, Yahya Mekaoui, Fouad Agoujil, Mohammed El Idrissi, Souad Taj, Bouzid Manaut

This study presents a comparative first-principles investigation of uranium hexafluoride (({textrm{UF}}_{6})) adsorption on two-dimensional group-IV materials—silicene, germanene, and stanene using density functional theory (DFT). The adsorption behavior was systematically analyzed at three distinct sites (P1, P2, P3) by calculating adsorption energies, equilibrium distances, charge transfer, and structural deformations. The results reveal that adsorption strength follows the trend stanene > germanene > silicene. Stanene exhibits the most favorable adsorption energy ((-1.680) eV), the highest charge transfer ((-0.676) e), and the most significant substrate distortion, indicating strong chemisorption driven by enhanced chemical reactivity, lower electronegativity, and larger atomic radius. Density of states (DOS) analysis further confirms the strongest orbital hybridization. These findings demonstrate that stanene is a superior candidate for ({textrm{UF}}_{6}) capture and sensing applications compared to its lighter analogues and graphene-based materials.

本研究采用密度泛函理论(DFT)对六氟化铀(({textrm{UF}}_{6}))在二维第四族材料——硅烯、锗烯和斯坦烯上的吸附进行了比较的第一性原理研究。通过计算吸附能、平衡距离、电荷转移和结构变形,系统地分析了三个不同位点(P1、P2、P3)的吸附行为。结果表明,吸附强度遵循stanene & germanene &gt; silicene的趋势。Stanene表现出最有利的吸附能((-1.680) eV)、最高的电荷转移((-0.676) e)和最显著的底物畸变,表明化学反应活性增强、电负性较低和原子半径较大驱动了强的化学吸附。态密度(DOS)分析进一步证实了最强的轨道杂化。这些发现表明,与较轻的类似物和石墨烯基材料相比,stanene是({textrm{UF}}_{6})捕获和传感应用的优越候选者。
{"title":"Comparative first-principles investigation of ({{textrm{UF}}_{6}}) adsorption on silicene, germanene, and stanene","authors":"Jaouad Ouhrir,&nbsp;Yahya Mekaoui,&nbsp;Fouad Agoujil,&nbsp;Mohammed El Idrissi,&nbsp;Souad Taj,&nbsp;Bouzid Manaut","doi":"10.1007/s10967-025-10566-5","DOIUrl":"10.1007/s10967-025-10566-5","url":null,"abstract":"<div><p>This study presents a comparative first-principles investigation of uranium hexafluoride (<span>({textrm{UF}}_{6})</span>) adsorption on two-dimensional group-IV materials—silicene, germanene, and stanene using density functional theory (DFT). The adsorption behavior was systematically analyzed at three distinct sites (P1, P2, P3) by calculating adsorption energies, equilibrium distances, charge transfer, and structural deformations. The results reveal that adsorption strength follows the trend stanene &gt; germanene &gt; silicene. Stanene exhibits the most favorable adsorption energy (<span>(-1.680)</span> eV), the highest charge transfer (<span>(-0.676)</span> e), and the most significant substrate distortion, indicating strong chemisorption driven by enhanced chemical reactivity, lower electronegativity, and larger atomic radius. Density of states (DOS) analysis further confirms the strongest orbital hybridization. These findings demonstrate that stanene is a superior candidate for <span>({textrm{UF}}_{6})</span> capture and sensing applications compared to its lighter analogues and graphene-based materials.</p></div>","PeriodicalId":661,"journal":{"name":"Journal of Radioanalytical and Nuclear Chemistry","volume":"334 12","pages":"8751 - 8759"},"PeriodicalIF":1.6,"publicationDate":"2025-11-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146007048","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
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Journal of Radioanalytical and Nuclear Chemistry
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