Yathrib Ajaj , Ali Basem , Mohammad H. Khaddour , Anupam Yadav , Mandeep Kaur , Rohit Sharma , Majed Alsubih , Saiful Islam , Rahadian Zainul
{"title":"利用二维过渡金属碳化物去除废水中的重金属离子","authors":"Yathrib Ajaj , Ali Basem , Mohammad H. Khaddour , Anupam Yadav , Mandeep Kaur , Rohit Sharma , Majed Alsubih , Saiful Islam , Rahadian Zainul","doi":"10.1016/j.jmgm.2024.108774","DOIUrl":null,"url":null,"abstract":"<div><p>Water is an indispensable material for human life. Unfortunately, the development of industrial activities has reduced the quality of water resources in the world. Meantime, heavy metals are an important factor in water pollution due to their toxicity. This study highlights the method for the capture of heavy metal ions from wastewater using the procedure of adsorption. The adsorption of toxic heavy metal ions (Pb<sup>2+</sup>, Hg<sup>2+</sup>, and Cd<sup>2+</sup>) on Ca<sub>2</sub>C as well as Cr<sub>2</sub>C carbide-nitride MXene monolayers is investigated using the density functional theory. We have carried out the optimization of the considered MXenes by nine DFT functionals: PBE, TPSS, BP86, B3LYP, TPSSh, PBE0, CAM-B3LYP, M11, and LC-WPBE. Our results have shown a good agreement with previously measured electronic properties of the Ca<sub>2</sub>C and Cr<sub>2</sub>C MXene layers and the PBE DFT method. The calculated cohesive energy for the Ca<sub>2</sub>C and Cr<sub>2</sub>C MXene monolayers are −4.12 eV and −4.20 eV, respectively, which are in agreement with the previous studies. The results reveal that the adsorbed heavy metal ions have a substantial effect on the electronic properties of the considered MXene monolayers. Besides, our calculations show that the metal/MXene structures with higher electron transport rates display higher binding energy as well as charge transfers between the metal and Ca<sub>2</sub>C and Cr<sub>2</sub>C layers. Time-dependent density functional analysis also displayed “ligand to metal charge transfer” excitations for the metal/MXene systems. The larger Ebin for the Pb@Ca<sub>2</sub>C as well as Pb@Cr<sub>2</sub>C are according to larger redshifts which are expected (Δ<em>λ</em> = 45 nm and 71 nm, respectively). Our results might be helpful for future research toward the application of carbide-nitride MXene materials for removing wastewater pollutants.</p></div>","PeriodicalId":16361,"journal":{"name":"Journal of molecular graphics & modelling","volume":null,"pages":null},"PeriodicalIF":2.7000,"publicationDate":"2024-04-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Removal of heavy metal ions from wastewater using two-dimensional transition metal carbides\",\"authors\":\"Yathrib Ajaj , Ali Basem , Mohammad H. Khaddour , Anupam Yadav , Mandeep Kaur , Rohit Sharma , Majed Alsubih , Saiful Islam , Rahadian Zainul\",\"doi\":\"10.1016/j.jmgm.2024.108774\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><p>Water is an indispensable material for human life. Unfortunately, the development of industrial activities has reduced the quality of water resources in the world. Meantime, heavy metals are an important factor in water pollution due to their toxicity. This study highlights the method for the capture of heavy metal ions from wastewater using the procedure of adsorption. The adsorption of toxic heavy metal ions (Pb<sup>2+</sup>, Hg<sup>2+</sup>, and Cd<sup>2+</sup>) on Ca<sub>2</sub>C as well as Cr<sub>2</sub>C carbide-nitride MXene monolayers is investigated using the density functional theory. We have carried out the optimization of the considered MXenes by nine DFT functionals: PBE, TPSS, BP86, B3LYP, TPSSh, PBE0, CAM-B3LYP, M11, and LC-WPBE. Our results have shown a good agreement with previously measured electronic properties of the Ca<sub>2</sub>C and Cr<sub>2</sub>C MXene layers and the PBE DFT method. The calculated cohesive energy for the Ca<sub>2</sub>C and Cr<sub>2</sub>C MXene monolayers are −4.12 eV and −4.20 eV, respectively, which are in agreement with the previous studies. The results reveal that the adsorbed heavy metal ions have a substantial effect on the electronic properties of the considered MXene monolayers. Besides, our calculations show that the metal/MXene structures with higher electron transport rates display higher binding energy as well as charge transfers between the metal and Ca<sub>2</sub>C and Cr<sub>2</sub>C layers. Time-dependent density functional analysis also displayed “ligand to metal charge transfer” excitations for the metal/MXene systems. The larger Ebin for the Pb@Ca<sub>2</sub>C as well as Pb@Cr<sub>2</sub>C are according to larger redshifts which are expected (Δ<em>λ</em> = 45 nm and 71 nm, respectively). Our results might be helpful for future research toward the application of carbide-nitride MXene materials for removing wastewater pollutants.</p></div>\",\"PeriodicalId\":16361,\"journal\":{\"name\":\"Journal of molecular graphics & modelling\",\"volume\":null,\"pages\":null},\"PeriodicalIF\":2.7000,\"publicationDate\":\"2024-04-16\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Journal of molecular graphics & modelling\",\"FirstCategoryId\":\"99\",\"ListUrlMain\":\"https://www.sciencedirect.com/science/article/pii/S1093326324000743\",\"RegionNum\":4,\"RegionCategory\":\"生物学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q2\",\"JCRName\":\"BIOCHEMICAL RESEARCH METHODS\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Journal of molecular graphics & modelling","FirstCategoryId":"99","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S1093326324000743","RegionNum":4,"RegionCategory":"生物学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"BIOCHEMICAL RESEARCH METHODS","Score":null,"Total":0}
Removal of heavy metal ions from wastewater using two-dimensional transition metal carbides
Water is an indispensable material for human life. Unfortunately, the development of industrial activities has reduced the quality of water resources in the world. Meantime, heavy metals are an important factor in water pollution due to their toxicity. This study highlights the method for the capture of heavy metal ions from wastewater using the procedure of adsorption. The adsorption of toxic heavy metal ions (Pb2+, Hg2+, and Cd2+) on Ca2C as well as Cr2C carbide-nitride MXene monolayers is investigated using the density functional theory. We have carried out the optimization of the considered MXenes by nine DFT functionals: PBE, TPSS, BP86, B3LYP, TPSSh, PBE0, CAM-B3LYP, M11, and LC-WPBE. Our results have shown a good agreement with previously measured electronic properties of the Ca2C and Cr2C MXene layers and the PBE DFT method. The calculated cohesive energy for the Ca2C and Cr2C MXene monolayers are −4.12 eV and −4.20 eV, respectively, which are in agreement with the previous studies. The results reveal that the adsorbed heavy metal ions have a substantial effect on the electronic properties of the considered MXene monolayers. Besides, our calculations show that the metal/MXene structures with higher electron transport rates display higher binding energy as well as charge transfers between the metal and Ca2C and Cr2C layers. Time-dependent density functional analysis also displayed “ligand to metal charge transfer” excitations for the metal/MXene systems. The larger Ebin for the Pb@Ca2C as well as Pb@Cr2C are according to larger redshifts which are expected (Δλ = 45 nm and 71 nm, respectively). Our results might be helpful for future research toward the application of carbide-nitride MXene materials for removing wastewater pollutants.
期刊介绍:
The Journal of Molecular Graphics and Modelling is devoted to the publication of papers on the uses of computers in theoretical investigations of molecular structure, function, interaction, and design. The scope of the journal includes all aspects of molecular modeling and computational chemistry, including, for instance, the study of molecular shape and properties, molecular simulations, protein and polymer engineering, drug design, materials design, structure-activity and structure-property relationships, database mining, and compound library design.
As a primary research journal, JMGM seeks to bring new knowledge to the attention of our readers. As such, submissions to the journal need to not only report results, but must draw conclusions and explore implications of the work presented. Authors are strongly encouraged to bear this in mind when preparing manuscripts. Routine applications of standard modelling approaches, providing only very limited new scientific insight, will not meet our criteria for publication. Reproducibility of reported calculations is an important issue. Wherever possible, we urge authors to enhance their papers with Supplementary Data, for example, in QSAR studies machine-readable versions of molecular datasets or in the development of new force-field parameters versions of the topology and force field parameter files. Routine applications of existing methods that do not lead to genuinely new insight will not be considered.