{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,7,21]],"date-time":"2026-07-21T08:15:10Z","timestamp":1784621710154,"version":"3.55.0"},"reference-count":50,"publisher":"MDPI AG","issue":"6","license":[{"start":{"date-parts":[[2023,3,7]],"date-time":"2023-03-07T00:00:00Z","timestamp":1678147200000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"name":"National Natural Science Foundation of China","award":["21978182"],"award-info":[{"award-number":["21978182"]}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["IJMS"],"abstract":"<jats:p>A large amount of cyanide-containing wastewater is discharged during electrode material synthesis. Among them, cyanides will form metal\u2013cyanide 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\u2013cyanide complex ions formed by the interaction of Cu+ and CN\u2212 in copper cyanide systems and its transformation patterns. Quantum chemical calculations show that the precipitation properties of Cu(CN)43\u2212 can assist in the removal of CN\u2212. Therefore, transferring other metal\u2013cyanide complex ions to Cu(CN)43\u2212 can achieve deep removal. OLI studio 11.0 analyzed the optimal process parameters of Cu(CN)43\u2212 under different conditions and determined the optimal process parameters of the removal depth of CN\u2212. This work has the potential to contribute to the future preparation of related materials such as CN\u2212 removal adsorbents and catalysts and provide theoretical foundations for the development of more efficient, stable, and environmentally friendly next-generation energy storage electrode materials.<\/jats:p>","DOI":"10.3390\/ijms24065066","type":"journal-article","created":{"date-parts":[[2023,3,7]],"date-time":"2023-03-07T02:07:38Z","timestamp":1678154858000},"page":"5066","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":2,"title":["Study on Removal Mechanism for Copper Cyanide Complex Ions in Water: Ion Species Differences and Evolution Process"],"prefix":"10.3390","volume":"24","author":[{"given":"Ying","family":"Liu","sequence":"first","affiliation":[{"name":"Low-Carbon Technology and Chemical Reaction Engineering Lab, School of Chemical Engineering, Sichuan University, Chengdu 610065, China"},{"name":"Chemistry and Chemical Engineering Data Center, Institute of Process Engineering, Chinese Academy of Sciences (CAS), Beijing 100190, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Baogang","family":"Sun","sequence":"additional","affiliation":[{"name":"Chemistry and Chemical Engineering Data Center, Institute of Process Engineering, Chinese Academy of Sciences (CAS), Beijing 100190, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Wenting","family":"Jia","sequence":"additional","affiliation":[{"name":"Chemistry and Chemical Engineering Data Center, Institute of Process Engineering, Chinese Academy of Sciences (CAS), Beijing 100190, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Yuan","family":"Wang","sequence":"additional","affiliation":[{"name":"Low-Carbon Technology and Chemical Reaction Engineering Lab, School of Chemical Engineering, Sichuan University, Chengdu 610065, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Lijia","family":"Huang","sequence":"additional","affiliation":[{"name":"Low-Carbon Technology and Chemical Reaction Engineering Lab, School of Chemical Engineering, Sichuan University, Chengdu 610065, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Pengge","family":"Ning","sequence":"additional","affiliation":[{"name":"Chemistry and Chemical Engineering Data Center, Institute of Process Engineering, Chinese Academy of Sciences (CAS), Beijing 100190, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-3580-7977","authenticated-orcid":false,"given":"Shaojun","family":"Yuan","sequence":"additional","affiliation":[{"name":"Low-Carbon Technology and Chemical Reaction Engineering Lab, School of Chemical Engineering, Sichuan University, Chengdu 610065, China"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"1968","published-online":{"date-parts":[[2023,3,7]]},"reference":[{"key":"ref_1","doi-asserted-by":"crossref","first-page":"404","DOI":"10.1016\/j.jpowsour.2016.12.015","article-title":"Sodium-ion hybrid electrolyte battery for sustainable energy storage applications","volume":"341","author":"Senthilkumar","year":"2017","journal-title":"J. Power Sources"},{"key":"ref_2","doi-asserted-by":"crossref","first-page":"391","DOI":"10.1016\/j.carbon.2018.04.012","article-title":"Constructing hierarchical porous carbon via tin punching for efficient electrochemical energy storage","volume":"134","author":"Wang","year":"2018","journal-title":"Carbon"},{"key":"ref_3","doi-asserted-by":"crossref","first-page":"584","DOI":"10.1039\/C6QM00169F","article-title":"Electrolytes for electrochemical energy storage","volume":"1","author":"Xia","year":"2017","journal-title":"Mater. Chem. Front."},{"key":"ref_4","doi-asserted-by":"crossref","first-page":"122389","DOI":"10.1016\/j.jhazmat.2020.122389","article-title":"Ultraviolet light-mediated activation of persulfate for the degradation of cobalt cyanocomplexes","volume":"392","author":"Dionysiou","year":"2020","journal-title":"J. Hazard Mater."},{"key":"ref_5","doi-asserted-by":"crossref","first-page":"389","DOI":"10.1038\/s41570-022-00384-8","article-title":"MXene chemistry, electrochemistry and energy storage applications","volume":"6","author":"Li","year":"2022","journal-title":"Nat. Rev. Chem."},{"key":"ref_6","doi-asserted-by":"crossref","first-page":"213445","DOI":"10.1016\/j.ccr.2020.213445","article-title":"Sulfur-based redox chemistry for electrochemical energy storage","volume":"422","author":"Huang","year":"2020","journal-title":"Coord. Chem. Rev."},{"key":"ref_7","doi-asserted-by":"crossref","first-page":"136771","DOI":"10.1016\/j.electacta.2020.136771","article-title":"On the challenge of large energy storage by electrochemical devices","volume":"354","author":"Maddukuri","year":"2020","journal-title":"Electrochim. Acta"},{"key":"ref_8","doi-asserted-by":"crossref","first-page":"1511","DOI":"10.1039\/D1CS00859E","article-title":"Photoelectrochemical energy storage materials: Design principles and functional devices towards direct solar to electrochemical energy storage","volume":"51","author":"Lv","year":"2022","journal-title":"Chem. Soc. Rev."},{"key":"ref_9","doi-asserted-by":"crossref","first-page":"127106","DOI":"10.1016\/j.cej.2020.127106","article-title":"Superhydrophobic and self-healing dual-function coatings based on mercaptabenzimidazole inhibitor-loaded magnesium silicate nanotubes for corrosion protection of AZ31B magnesium alloys","volume":"404","author":"Liu","year":"2021","journal-title":"Chem. Eng. J."},{"key":"ref_10","doi-asserted-by":"crossref","first-page":"73","DOI":"10.1016\/j.jmst.2021.05.035","article-title":"Binary doping of nitrogen and phosphorus into porous carbon: A novel di-functional material for enhancing CO2 capture and super-capacitance","volume":"99","author":"Wang","year":"2022","journal-title":"J. Mater. Sci. Technol."},{"key":"ref_11","doi-asserted-by":"crossref","first-page":"325","DOI":"10.1021\/acssuschemeng.6b01685","article-title":"Fabrication of Anion-Exchange Polymer Layered Graphene\u2013Melamine Electrodes for Membrane Capacitive Deionization","volume":"5","author":"Gu","year":"2016","journal-title":"ACS Sustain. Chem. Eng."},{"key":"ref_12","doi-asserted-by":"crossref","first-page":"7522","DOI":"10.1039\/C6TA01527A","article-title":"Materials chemistry toward electrochemical energy storage","volume":"4","author":"Chen","year":"2016","journal-title":"J. Mater. Chem. A"},{"key":"ref_13","doi-asserted-by":"crossref","first-page":"e1803202","DOI":"10.1002\/adma.201803202","article-title":"Graphdiyne-Based Materials: Preparation and Application for Electrochemical Energy Storage","volume":"31","author":"Wang","year":"2019","journal-title":"Adv. Mater."},{"key":"ref_14","doi-asserted-by":"crossref","first-page":"2943","DOI":"10.1039\/c1ee01507a","article-title":"Carbon nanotube substrate electrodes for lightweight, long-life rechargeable batteries","volume":"4","author":"Marschilok","year":"2011","journal-title":"Energy Environ. Sci."},{"key":"ref_15","doi-asserted-by":"crossref","first-page":"1601709","DOI":"10.1002\/aenm.201601709","article-title":"Nature-Inspired Electrochemical Energy-Storage Materials and Devices","volume":"7","author":"Wang","year":"2017","journal-title":"Adv. Energy Mater."},{"key":"ref_16","first-page":"20040540","article-title":"Engineering of Bifunctional Nickel Phosphide@Ni-N-C Catalysts for Selective Electroreduction of CO2-H2O to Syngas","volume":"38","author":"Ye","year":"2020","journal-title":"Acta Phys. Chim. Sin."},{"key":"ref_17","doi-asserted-by":"crossref","first-page":"115151","DOI":"10.1016\/j.apenergy.2020.115151","article-title":"The economic end of life of electrochemical energy storage","volume":"273","author":"He","year":"2020","journal-title":"Appl. Energy"},{"key":"ref_18","doi-asserted-by":"crossref","unstructured":"Satpathy, B., Jena, S., Das, S., and Das, K. (2022). A comprehensive review of various non-cyanide electroplating baths for the production of silver and gold coatings. Int. Mater. Rev., 1\u201337.","DOI":"10.1080\/09506608.2022.2156723"},{"key":"ref_19","doi-asserted-by":"crossref","first-page":"22921","DOI":"10.1021\/acsami.1c22084","article-title":"Thermoelectrochemical Cells Based on Ferricyanide\/Ferrocyanide\/Guanidinium: Application and Challenges","volume":"14","author":"Jiang","year":"2022","journal-title":"ACS Appl. Mater. Interfaces"},{"key":"ref_20","doi-asserted-by":"crossref","first-page":"1167","DOI":"10.1016\/j.scitotenv.2018.01.320","article-title":"On the volatilisation and decomposition of cyanide contaminations from gold mining","volume":"627","author":"Bruger","year":"2018","journal-title":"Sci. Total Environ."},{"key":"ref_21","doi-asserted-by":"crossref","first-page":"124707","DOI":"10.1016\/j.chemosphere.2019.124707","article-title":"Thermal remediation of cyanide-contaminated soils: Process optimization and mechanistic study","volume":"239","author":"Wei","year":"2020","journal-title":"Chemosphere"},{"key":"ref_22","doi-asserted-by":"crossref","first-page":"785","DOI":"10.1007\/s11434-015-0764-5","article-title":"A selective sensor for cyanide ion (CN\u2212) based on the inner filter effect of metal nanoparticles with photoluminescent carbon dots as the fluorophore","volume":"60","author":"Zhang","year":"2015","journal-title":"Sci. Bull."},{"key":"ref_23","doi-asserted-by":"crossref","first-page":"251","DOI":"10.1016\/j.cej.2014.05.074","article-title":"Separate and simultaneous removal of phenol, chromium, and cyanide from aqueous solution by coagulation\/precipitation: Mechanisms and theory","volume":"253","author":"Golbaz","year":"2014","journal-title":"Chem. Eng. J."},{"key":"ref_24","doi-asserted-by":"crossref","first-page":"598228","DOI":"10.3389\/fchem.2021.598228","article-title":"Comparative Study on Electrochemical Treatment of Cyanide Wastewater","volume":"9","author":"Lei","year":"2021","journal-title":"Front Chem."},{"key":"ref_25","doi-asserted-by":"crossref","first-page":"6548","DOI":"10.1039\/D2CY01393B","article-title":"Rationally designed conjugated microporous polymers for efficient photocatalytic chemical transformations of isocyanides","volume":"12","author":"Gan","year":"2022","journal-title":"Catal. Sci. Technol."},{"key":"ref_26","doi-asserted-by":"crossref","first-page":"120900","DOI":"10.1016\/j.jhazmat.2019.120900","article-title":"Performance of various cyanide degrading bacteria on the biodegradation of free cyanide in water","volume":"380","author":"Razanamahandry","year":"2019","journal-title":"J. Hazard Mater."},{"key":"ref_27","doi-asserted-by":"crossref","first-page":"1418","DOI":"10.1016\/j.jmrt.2021.03.030","article-title":"Biological treatment for the degradation of cyanide: A review","volume":"12","year":"2021","journal-title":"J. Mater. Res. Technol."},{"key":"ref_28","doi-asserted-by":"crossref","first-page":"9","DOI":"10.1016\/j.copbio.2015.12.004","article-title":"Biodegradation of cyanide wastes from mining and jewellery industries","volume":"38","author":"Roldan","year":"2016","journal-title":"Curr. Opin. Biotechnol."},{"key":"ref_29","doi-asserted-by":"crossref","first-page":"10657","DOI":"10.1021\/acs.est.8b01693","article-title":"Water Decontamination from Cr(III)\u2013Organic Complexes Based on Pyrite\/H2O2: Performance, Mechanism, and Validation","volume":"52","author":"Ye","year":"2018","journal-title":"Environ. Sci. Technol."},{"key":"ref_30","doi-asserted-by":"crossref","first-page":"1160","DOI":"10.1021\/acssuschemeng.1c06307","article-title":"Inhibition Role of Solvation on the Selective Extraction of Co(II): Toward Eco-Friendly Separation of Ni and Co","volume":"10","author":"Yuan","year":"2022","journal-title":"ACS Sustain. Chem. Eng."},{"key":"ref_31","doi-asserted-by":"crossref","first-page":"7783","DOI":"10.1002\/anie.201702296","article-title":"Lanthanide Complexes that Respond to Changes in Cyanide Concentration in Water","volume":"56","author":"Routledge","year":"2017","journal-title":"Angew. Chem. Int. Ed. Engl."},{"key":"ref_32","doi-asserted-by":"crossref","first-page":"6489","DOI":"10.1021\/acs.inorgchem.0c00582","article-title":"End-On Cyanogen Complexes of Iridium, Palladium, and Platinum","volume":"59","author":"Chen","year":"2020","journal-title":"Inorg. Chem."},{"key":"ref_33","doi-asserted-by":"crossref","first-page":"219","DOI":"10.1007\/s10498-019-09361-y","article-title":"Kinetics of Thiocyanate Formation by Reaction of Cyanide and Its Iron Complexes with Thiosulfate","volume":"25","author":"Kurashova","year":"2019","journal-title":"Aquat. Geochem."},{"key":"ref_34","doi-asserted-by":"crossref","first-page":"204","DOI":"10.1002\/cphc.202000193","article-title":"Cyanides and Isocyanides of Zinc, Cadmium and Mercury: Matrix Infrared Spectra and Electronic Structure Calculations for the Linear MNC, NCMCN, CNMNC, NCMMCN, and CNMMNC Molecules","volume":"22","author":"Andrews","year":"2021","journal-title":"Chemphyschem"},{"key":"ref_35","doi-asserted-by":"crossref","first-page":"18136","DOI":"10.1039\/D2DT02681C","article-title":"Palladium(II) ortho-cyano-aminothiophenolate (ocap) complexes","volume":"51","author":"Irzoqi","year":"2022","journal-title":"Dalton Trans."},{"key":"ref_36","doi-asserted-by":"crossref","first-page":"439","DOI":"10.1016\/j.apcatb.2016.07.023","article-title":"Decomplexation of Cu(II)-EDTA by UV\/persulfate and UV\/H2O2: Efficiency and mechanism","volume":"200","author":"Xu","year":"2017","journal-title":"Appl. Catal. B Environ."},{"key":"ref_37","doi-asserted-by":"crossref","unstructured":"Betancourt-Buitrago, L.A., Hernandez-Ramirez, A., Colina-Marquez, J.A., Bustillo-Lecompte, C.F., Rehmann, L., and Machuca-Martinez, F. (2019). Recent Developments in the Photocatalytic Treatment of Cyanide Wastewater: An Approach to Remediation and Recovery of Metals. Processes, 7.","DOI":"10.3390\/pr7040225"},{"key":"ref_38","doi-asserted-by":"crossref","first-page":"23","DOI":"10.1016\/j.comptc.2017.12.004","article-title":"A DFT study on the speciation of aqueous gold and copper cyanide complexes","volume":"1124","author":"Ghasemi","year":"2018","journal-title":"Comput. Theor. Chem."},{"key":"ref_39","doi-asserted-by":"crossref","first-page":"3671","DOI":"10.1021\/jp108571c","article-title":"FTIR Characterization of Surface Interactions of Cyanide and Copper Cyanide with a Platinum Electrode in Alkaline Solution","volume":"115","author":"Souto","year":"2011","journal-title":"J. Phys. Chem. C"},{"key":"ref_40","doi-asserted-by":"crossref","first-page":"1","DOI":"10.1016\/j.mineng.2011.10.002","article-title":"A review of copper cyanide recovery technologies for the cyanidation of copper containing gold ores","volume":"25","author":"Dai","year":"2012","journal-title":"Miner. Eng."},{"key":"ref_41","doi-asserted-by":"crossref","first-page":"78","DOI":"10.1016\/j.hydromet.2015.03.012","article-title":"A critical review of the thermodynamics of hydrogen cyanide and copper(I)\u2013cyanide complexes in aqueous solution","volume":"154","author":"Kyle","year":"2015","journal-title":"Hydrometallurgy"},{"key":"ref_42","doi-asserted-by":"crossref","first-page":"3434","DOI":"10.1039\/C9NJ05437E","article-title":"Atmospheric oxidation of 2-fluoropropene (CH3CFCH2) with Cl atom and aerial degradation of its product radicals by computational study","volume":"44","author":"Gour","year":"2020","journal-title":"New J. Chem."},{"key":"ref_43","doi-asserted-by":"crossref","first-page":"120791","DOI":"10.1016\/j.jhazmat.2019.120791","article-title":"Optimization of adsorption configuration by DFT calculation for design of adsorbent: A case study of palladium ion-imprinted polymers","volume":"379","author":"Lai","year":"2019","journal-title":"J. Hazard Mater."},{"key":"ref_44","doi-asserted-by":"crossref","first-page":"13974","DOI":"10.1039\/C7DT02911J","article-title":"Ring contraction of metallabenzooxirene to metal carbonyl complexes\u2014A comparative study with the Wolff rearrangement of oxirene and benzooxirene","volume":"46","author":"Anusha","year":"2017","journal-title":"Dalton Trans."},{"key":"ref_45","doi-asserted-by":"crossref","first-page":"73","DOI":"10.1021\/acs.jpca.8b10530","article-title":"CO2\/O2 Exchange in Magnesium-Water Clusters Mg+(H2O)n","volume":"123","author":"Barwa","year":"2019","journal-title":"J. Phys. Chem. A"},{"key":"ref_46","doi-asserted-by":"crossref","first-page":"154104","DOI":"10.1063\/1.3382344","article-title":"A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu","volume":"132","author":"Grimme","year":"2010","journal-title":"J. Chem. Phys."},{"key":"ref_47","doi-asserted-by":"crossref","first-page":"9230","DOI":"10.1021\/ic200078j","article-title":"Trivalent actinide and lanthanide separations by tetradentate nitrogen ligands: A quantum chemistry study","volume":"50","author":"Lan","year":"2011","journal-title":"Inorg. Chem."},{"key":"ref_48","doi-asserted-by":"crossref","first-page":"580","DOI":"10.1002\/jcc.22885","article-title":"Multiwfn: A multifunctional wavefunction analyzer","volume":"33","author":"Lu","year":"2012","journal-title":"J. Comput. Chem."},{"key":"ref_49","doi-asserted-by":"crossref","first-page":"231","DOI":"10.1002\/cmtd.202100007","article-title":"Interaction Region Indicator: A Simple Real Space Function Clearly Revealing Both Chemical Bonds and Weak Interactions**","volume":"1","author":"Lu","year":"2021","journal-title":"Chem. Methods"},{"key":"ref_50","doi-asserted-by":"crossref","first-page":"2766","DOI":"10.1002\/anie.201308609","article-title":"Experimental charge density study of a silylone","volume":"53","author":"Niepotter","year":"2014","journal-title":"Angew. Chem. Int. Ed. Engl."}],"container-title":["International Journal of Molecular Sciences"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/www.mdpi.com\/1422-0067\/24\/6\/5066\/pdf","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2025,10,10]],"date-time":"2025-10-10T18:49:31Z","timestamp":1760122171000},"score":1,"resource":{"primary":{"URL":"https:\/\/www.mdpi.com\/1422-0067\/24\/6\/5066"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2023,3,7]]},"references-count":50,"journal-issue":{"issue":"6","published-online":{"date-parts":[[2023,3]]}},"alternative-id":["ijms24065066"],"URL":"https:\/\/doi.org\/10.3390\/ijms24065066","relation":{},"ISSN":["1422-0067"],"issn-type":[{"value":"1422-0067","type":"electronic"}],"subject":[],"published":{"date-parts":[[2023,3,7]]}}}