A DFT study on the speciation of aqueous gold and copper cyanide complexes

Ghasemi, Shahram; Mohammadnejad, Sima; Khalesi, Mohammad Reza

doi:10.1016/j.comptc.2017.12.004

Cited by 21 publications

(7 citation statements)

References 42 publications

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“…According to the principle that a shorter bond length results in higher energy and greater stability, the conclusion was drawn that the stability in the solution is in the order of Cu(CN) 2 − > Cu(CN) 4 3− > Cu(CN) 3 2− based on the calculated bond lengths. This conclusion contradicts the results reported in the literature [ 38 ]; therefore, it is necessary to investigate the stability of each complex ion in the system and the reasons for this stability. Based on the bond angle theory, it is speculated that bond angles in this system may have a greater impact on the structure than bond lengths.…”

Section: Resultscontrasting

confidence: 75%

Study on Removal Mechanism for Copper Cyanide Complex Ions in Water: Ion Species Differences and Evolution Process

Liu

Sun

Jia

et al. 2023

IJMS

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A large amount of cyanide-containing wastewater is discharged during electrode material synthesis. Among them, cyanides will form metal–cyanide complex ions which possess high stability, making it challenging to separate them from these wastewaters. Therefore, it is imperative to understand the complexation mechanism of cyanide ions and heavy metal ions from wastewater in order to obtain a deep insight into the process of cyanide removal. This study employs Density Functional Theory (DFT) calculations to reveal the complexation mechanism of metal–cyanide complex ions formed by the interaction of Cu+ and CN− in copper cyanide systems and its transformation patterns. Quantum chemical calculations show that the precipitation properties of Cu(CN)43− can assist in the removal of CN−. Therefore, transferring other metal–cyanide complex ions to Cu(CN)43− can achieve deep removal. OLI studio 11.0 analyzed the optimal process parameters of Cu(CN)43− under different conditions and determined the optimal process parameters of the removal depth of CN−. This work has the potential to contribute to the future preparation of related materials such as CN− removal adsorbents and catalysts and provide theoretical foundations for the development of more efficient, stable, and environmentally friendly next-generation energy storage electrode materials.

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Section: Resultscontrasting

confidence: 75%

Study on Removal Mechanism for Copper Cyanide Complex Ions in Water: Ion Species Differences and Evolution Process

Liu

Sun

Jia

et al. 2023

IJMS

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“…A very high selectivity of magnetic activated carbon to aurocyanide has been proved. The possible reason for the selective adsorption of gold cyanide over copper cyanide is the lower hydration number, as investigated by other researches. , …”

Section: Resultsmentioning

confidence: 97%

“…The possible reason for the selective adsorption of gold cyanide over copper cyanide is the lower hydration number, as investigated by other researches. 41,42 Elution and Reusability. The elution experiments of magnetic activated carbon were conducted according to reported method, 43 by adding the loaded magnetic activated carbon into a 10% KOH and 5% K 2 CO 3 solution for 30 min for pretreatment, then the loaded magnetic activated carbon was separated from the solution magnetically, the pretreated magnetic activated carbon was later mixed with deionized…”

Section: ■ Results and Discussionmentioning

confidence: 99%

Efficient Gold Recovery from Cyanide Solution Using Magnetic Activated Carbon

Xia

Mahandra

Ghahreman

2021

ACS Appl. Mater. Interfaces

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Activated carbon has been used for gold recovery in the gold mining industry commercially for decades. The high specific surface area and porosity, good affinity to aurocyanide ions, and abundant resources make activated carbon an efficient and economical material for the adsorption of aurocyanide. However, the separation of activated carbon from the slurry is usually a challenge, and the adsorption rate of activated carbon is limited by the coarse particle size. Herein, a simple and sustainable way to recover gold from cyanide solution using magnetic activated carbon synthesized via a solvothermal method has been developed. The synthesized magnetic activated carbon possesses good magnetism (44.57 emu/g) and specific surface area equal to 249.7 m2/g. The magnetic activated carbon showed 99.1% recovery efficiency of gold from 10 mg/L solution within 5 h, which is much faster compared to the commercial granular activated carbon, and the magnetic activated carbon can be easily separated from the solution with an external magnet. The adsorption ability of this magnetic activated carbon has been tested under different conditions in the cyanide solution, the adsorption isotherm and kinetics are also investigated. The magnetic activated carbon was also recycled in the adsorption–desorption tests and showed good reusability.

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“…Various metal ions that may form complexes with cyanide in the six units (the raw wastewater, the regulation unit, the O1, the H1, the O2, and the total effluent) were tested and analyzed by using an ICP-OES (Thermo ICAP7000) (with a detection limit of 0.03 mg/L) . Moreover, analysis of the water chemical balance process and density functional theory (DFT) calculation are exhibited in Text S3 and Text S4, − respectively, according to the as-published methods.…”

Section: Materials and Methodsmentioning

confidence: 99%

Function and Direction of Cyanide in Coking Wastewater: From Water Treatment to Environmental Migration

Chen,

Guan,

Pang

et al. 2023

ACS EST Water

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The secondary effluent of coking wastewater treatment plants often contains a low content but tenacious cyanides. In this study, a full-scale double physicochemical synergistic OHHO process was used to investigate the distribution of various cyanides in each unit. The cyanides tend to dissolve and be released under aerobic conditions and precipitated or be adsorbed under anaerobic/hydrolytic conditions. The toxicity and biochemical stability of cyanide conjugates bring about functional control of ammonification−nitritation−nitrification as total cyanides (TCNs) increase under polymetallic restriction. Polymetallic competitive inhibition and π bond activation between coexisting ligands (OH − , Cl − , NH 3 , and anionic dissolved organic matter (DOM)) and metal ions allowed us to maintain the balance between ionization and complexation of CN − . This paper explored the biological function and migration behavior of cyanide as an indicator in wastewater and water environments and proposed a feasible cyanide removal strategy via polymetallic competition. The synergy between competitive inhibition and activation owing to the coexistence of diverse ligands may benefit the stable occurrence of cyanides in the natural water environment, which is crucial for understanding the geochemical balance and cycle of characteristic pollutants.

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A DFT study on the speciation of aqueous gold and copper cyanide complexes

Cited by 21 publications

References 42 publications

Study on Removal Mechanism for Copper Cyanide Complex Ions in Water: Ion Species Differences and Evolution Process

Study on Removal Mechanism for Copper Cyanide Complex Ions in Water: Ion Species Differences and Evolution Process

Efficient Gold Recovery from Cyanide Solution Using Magnetic Activated Carbon

Function and Direction of Cyanide in Coking Wastewater: From Water Treatment to Environmental Migration

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