Bimetallic Pb n Cu n (n = 2–14) clusters were investigated by density functional theory

Li, Gaofeng; Wang, Jiaju; Chen, Xiumin; Zhou, Zhiqiang; Yang, Hongwei; Yang, Bin; Xu, Baoqiang; Liu, Dachun

doi:10.1016/j.comptc.2017.03.002

Cited by 16 publications

(1 citation statement)

References 63 publications

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“…Among the most useful computational chemistry methods, the density functional theory (DFT) is widely used to characterize the electronic properties and atomic structures of various chemical systems, owing to its excellent computational accuracy and efficiency [15,16]. For foam flotation, DFT enjoys considerable use in the study of the structure-reactivity relationship of flotation collectors and in interface chemistry reactions that reveal the flotation mechanism [17,18].…”

Section: Introductionmentioning

confidence: 99%

3-Mercaptopropionic/3-Mercaptoisobutyric Acids Used as Novel Selective Depressants for Improved Flotation of Chalcopyrite from Galena

Liu

Wang

et al. 2020

Minerals

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The selective separation of chalcopyrite from galena (lead sulfide) through the flotation method is still a challenging task in the field of mineral engineering. Mercaptoacetic acid, though a common depressant of many gangue (commercially worthless) minerals, has shown to be less selective in the flotation separation of chalcopyrite and galena. This resent study therefore systematically investigated the selectivity of different mercapto acids (especially three types: 3-mercaptopropionic acid, 3-mercaptoisobutyric acid and mercaptoacetic acid) on the separation of chalcopyrite and galena by making the use of flotation experiments and first principle calculations. The calculation results demonstrated that the sulfhydryl and carboxyl groups existing on the molecular structure of three mercapto acids are the reactive and chelating centers to metal ions on sulfide mineral surfaces. Mercapto acids have higher binding energies to Cu2+ by 300–400 kJ/mol compared to Pb2+, indicating a higher affinity towards chalcopyrite. The order of reactivity and chelating ability noted was as follows: 3-mercaptopropionic acid > 3-mercaptoisobutyric acid > mercaptoacetic acid. Flotation results further showed that the selectivity of 3-mercaptopropionic acid or 3-mercaptoisobutyric acid was better than mercaptoacetic acid. The good agreement between the first principle calculations and the flotation results demonstrated that the former reagent could be served as a most selective depressant in the improved flotation separation of chalcopyrite and galena.

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Section: Introductionmentioning

confidence: 99%

3-Mercaptopropionic/3-Mercaptoisobutyric Acids Used as Novel Selective Depressants for Improved Flotation of Chalcopyrite from Galena

Liu

Wang

et al. 2020

Minerals

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A DFT Study of Al_nTi_n (n = 2–12) Alloy Clusters

Zhao

Chen

Wang

et al. 2022

Physica Status Solidi (b)

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Herein, Al n Ti n (n = 2–12) clusters are studied by density‐functional theory method. The evolution of the geometric structure shows that Ti atoms tend to gather inside the clusters. The analysis of the relative stability and highest occupied molecular orbital–lowest unoccupied molecular orbital (HOMO–LUMO) gap show that Al n Ti n (n = 2–12) clusters tend to be stable and the bonding probability increases when n > 8. Nature bond orbitals (NBO) results show that the strong d‐orbital effect between Ti atoms results in the formation of TiTi bonds more easily than AlTi bonds, which leads to the enrichment of Ti atoms inside the Al n Ti n (n = 2–12) clusters. When n ≥ 8, Al atoms that surround the core formed by Ti atoms tend to form stable triangular configuration, which is stable adsorption site for Al atoms. Herein, the grain‐refining effect of TiAl3 grain refiners in Al alloys at the atomic level can be explained.

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Investigation of Structures, Stability, and Electronic and Magnetic Properties of In_nSn_nClusters Using Density‐Functional Theory

Zhang

Yang

Zhou

et al. 2023

Physica Status Solidi (b)

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Bimetallic Pb n Cu n (n = 2–14) clusters were investigated by density functional theory

Cited by 16 publications

References 63 publications

3-Mercaptopropionic/3-Mercaptoisobutyric Acids Used as Novel Selective Depressants for Improved Flotation of Chalcopyrite from Galena

3-Mercaptopropionic/3-Mercaptoisobutyric Acids Used as Novel Selective Depressants for Improved Flotation of Chalcopyrite from Galena

A DFT Study of Al_nTi_n (n = 2–12) Alloy Clusters

Investigation of Structures, Stability, and Electronic and Magnetic Properties of In_nSn_nClusters Using Density‐Functional Theory

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Bimetallic Pb n Cu n (n = 2–14) clusters were investigated by density functional theory

Cited by 16 publications

References 63 publications

3-Mercaptopropionic/3-Mercaptoisobutyric Acids Used as Novel Selective Depressants for Improved Flotation of Chalcopyrite from Galena

3-Mercaptopropionic/3-Mercaptoisobutyric Acids Used as Novel Selective Depressants for Improved Flotation of Chalcopyrite from Galena

A DFT Study of AlnTin (n = 2–12) Alloy Clusters

Investigation of Structures, Stability, and Electronic and Magnetic Properties of InnSnnClusters Using Density‐Functional Theory

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A DFT Study of Al_nTi_n (n = 2–12) Alloy Clusters

Investigation of Structures, Stability, and Electronic and Magnetic Properties of In_nSn_nClusters Using Density‐Functional Theory