数字农科院2.0

Quantitative Insights into Phosphate-Enhanced Lead Immobilization on Goethite

文献类型： 外文期刊

作者： Lian, Wanli;Yu, Guanghui;Ma, Jie;Xiong, Juan;Niu, Cuiyun;Zhang, Ran;Xie, Haijiao;Weng, Liping

作者机构：

关键词： lead;phosphate;ternary complex;precipitation;CD-MUSIC model;X-ray absorptionfine structure;density functional theory

期刊名称： ENVIRONMENTAL SCIENCE & TECHNOLOGY

ISSN： 0013-936X

年卷期： 2024 年

页码：

收录情况： SCIE（2024版） ; ; EI（2024版）

摘要： Despite extensive study, geochemical modeling often fails to accurately predict lead (Pb) immobilization in environmental samples. This study employs the Charge Distribution MUlti-SIte Complexation (CD-MUSIC) model, X-ray absorption fine structure (XAFS), and density functional theory (DFT) to investigate mechanisms of phosphate (PO4) induced Pb immobilization on metal (hydr)oxides. The results reveal that PO4 mainly enhances bidentate-adsorbed Pb on goethite via electrostatic synergy at low PO4 concentrations. At relatively low pH (below 5.5) and elevated PO4 concentrations, the formation of the monodentate-O-sharing Pb-PO4 ternary structure on goethite becomes important. Precipitation of hydropyromorphite (Pb-5(PO4)(3)OH) occurs at high pH and high concentrations of Pb and PO4, with an optimized log K-sp value of -82.02. The adjustment of log K-sp compared to that in the bulk solution allows for quantification of the overall Pb-PO4 precipitation enhanced by goethite. The CD-MUSIC model parameters for both the bidentate Pb complex and the monodentate-O-sharing Pb-PO4 ternary complex were optimized. The modeling results and parameters are further validated and specified with XAFS analysis and DFT calculations. This study provides quantitative molecular-level insights into the contributions of electrostatic enhancement, ternary complexation, and precipitation to phosphate-induced Pb immobilization on oxides, which will be helpful in resolving controversies regarding Pb distribution in environmental samples.

分类号：

  • 相关文献

[1]B-site metal modulation of phosphate adsorption properties and mechanism of LaBO3 (B=Fe, Al and Mn) perovskites. Guo, Changbin, Li, Mengmeng, Feng, Menghan,Yuan, Mingyao,Qiu, Shangkai, Zhang, Lisheng,Fu, Weilin,Zhou, Jien,Zhang, Keqiang,Luo, Yanli,Wang, Feng. 2023

[2]Complexation of soybean protein isolate with β-glucan and myricetin: Different affinity on 7S and 11S globulin by QCM-D and molecular simulation analysis. Lei D.,Li J.,Zhang C.,Li S.,Zhu Z.,Wang F.,Deng Q.,Grimi N.. 2022

[3]Effect of calcium and phosphorus on ammonium and nitrate nitrogen adsorption onto iron (hydr)oxides surfaces: CD-MUSIC model and DFT computation. Mengke Jia,Jie Ma,Qiongqiong Zhou,Lijie Liu,Xiaolei Jie,Hongen Liu,Shiyu Qin,Chang Li,Fuqing Sui,Haichao Fu,Haijiao Xie,Long Wang,Peng Zhao. 2024

[4]Electronic Structure Comparison between Pyrimorph and Its Phenyl Analog. Feng Zhen-Gao,Li Chang,Qin Zhao-Hai,Yuan Hui-Zhu. 2010

[5]Thermally induced isomerization of linoleic acid in soybean oil. Li, An,Li, Weiming,Wang, Feng,Ha, Yiming,Li, An,Yuan, Binfang.

[6]Antibody-free colorimetric determination of total aflatoxins by mercury(II)-mediated aggregation of lysine-functionalized gold nanoparticles. Du, Bibai,Xiao, Can,Zhou, Ying,Wu, Li,Zhao, Hong,Yang, Jingkui,He, Yujian,Wang, Peilong,Su, Xiaoou,Wu, Li,He, Yujian.

[7]Action of phytosterols on thermally induced trans fatty acids in peanut oil. Qin Guo,Tian Li,Yang Qu,Xinping Wang,Li Liu,Hongzhi Liu,Qiang Wang. 2021

[8]Z-scheme Bi2O3/CuBi2O4 heterojunction enabled sensitive photoelectrochemical detection of aflatoxin B1 for health care, the environment, and food. Xiao Chen,Wenqin Wu,Qi Zhang,Cheng Wang,Yingying Fan,Huimin Wu,Zhaowei Zhang. 2022

[9]Polarity-controlled deep eutectic solvents-based biphasic system for the selective separation of geniposidic acid and aucubin from Eucommia ulmoides male flowers. Yicong Wang,Leilei Liu,Zhijian Tan. 2022

[10]Assembled Reduced Graphene Oxide/Tungsten Diselenide/Pd Heterojunction with Matching Energy Bands for Quick Banana Ripeness Detection. Xian Li,Chengcheng Xu,Xiaosong Du,Zhen Wang,Wenjun Huang,Jie Sun,Yang Wang,Zhemin Li. 2022

[11]Green and Efficient Al-Doped LaFeXAl1-XO3 Perovskite Oxide for Enhanced Phosphate Adsorption with Creation of Oxygen Vacancies. Li, Mengmeng,Feng, Menghan,Guo, Changbin,Qiu, Shangkai,Zhang, Lisheng,Zhao, Di,Guo, Haixin,Zhang, Keqiang,Wang, Feng. 2023

[12]Green synthesis of CaxLa1-xMnO3 with modulation of mesoporous and vacancies for efficient low concentration phosphate adsorption. Feng M.,Li M.,Guo C.,Yuan M.,Zhang L.,Qiu S.,Fu W.,Zhang K.,Guo H.,Wang F.. 2024

[13]Efficient degradation of sulfadiazine by UV-triggered electron transfer on oxalic acid-functionalized corn straw biochar for activating peroxyacetic acid: Performance, mechanism, and theoretical calculation. Chenyu Zeng,Yongfei Ma,Ping Li,Xi Chen,Hongtao Liu,Zhikang Deng,Rui Mu,Xuebin Qi,Zulin Zhang. 2024

[14]MgO-embedded S-doped porous biochar composites for efficient removal Cd(II) and Pb(II) in water: DFT studies and mechanistic insights. Peixin Hao,Haichao Fu,Shuanglong Ma,Weijie Xue,Shiwu Xiong,Guangxin Li,Ran Duan,Fuqing Sui,Chang Li,Peng Zhao. 2025

[15]Efficient recovery of rare metal lanthanum from water by MOF-modified biochar: DFT calculation and dynamic adsorption. Huang, Qilan,Zhang, Qianru,Zhao, Shuwen,Zhang, Chuchen,Guan, Huixin,Liu, Jianqiao. 2025

[16]Computational 1H nuclear magnetic resonance chemical shifts for furan fatty acid discovering in oxidation process of plant oil. Yin Xu Pan,Qiu Hui Xu,Dilshad Hussain,Qin Feng Zhang,Jian Li Chen,Dan Luo,Hua Ming Xiao. 2025

[17]DFT-guided design of biochar-based composites for photocatalytic degradation of fluoroquinolone antibiotics in soil-water systems: Non-targeted metabolomics and structural equation modeling. Qilan Huang,Qianru Zhang,Shuwen Zhao,Xiaoming Chen,Huixin Guan,Jianqiao Liu. 2025

[18]Orthogonal functional group tagging combined with computational retention time prediction for discovering furan fatty acids in plant oils. Hua Ming Xiao,Xiao Hui Peng,Shuai Zhao,Dilshad Hussain,Qin Feng Zhang,Jian Li Chen,Dan Luo,Fang Wei,Xian Wang. 2025

[19]Atomistic insights into the intermolecular interactions of Cistanoside A from Cistanche deserticola with natural deep eutectic solvents. Dilnur Tussipkan,Cheng Chaohua,Kairat Aidarkhan,Qiu Caisheng,Song Xixia,Tang Lili,Liu Dandan,Zhexenbek Toktarbay,Ali Zhalel,Shuga Manabayeva. 2025

[20]Biochar loaded with Cu(I) to activate peroxyacetic acid for sulfamethoxazole removal: Effect of electron transfer and free radicals. Zeng, Chenyu,Ding, Anting,Chen, Xi,Ma, Yongfei,Lin, Hui,Ding, Han,Xie, Fuyu,Zang, Lu,Cui, Song,Li, Ping,Ma, Junwei,Zhang, Zulin. 2025

作者其他论文 更多>>