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      Integration of Biosorption in Gold Cyanidation: A Study Using Density Functional Theory

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      ABUFARA-THESIS-2021.pdf (8.353Mb)
      Date
      2021-04-29
      Author
      Abufara, Abdullah
      Type
      Thesis
      Degree Level
      Masters
      Metadata
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      Abstract
      This research investigates the feasibility of integrating bio-adsorbents into the gold cyanidation process. Since bio-adsorbents favor gold(III) chloride relative to gold(I) cyanide, this research will study the possibility of substituting cyanide ligands in gold(I) cyanide complex with chloride. For the purpose of this study, several quantum mechanical calculations on AuCl2-, AuCN2-, AuCN2Cl2-, AuCl4- and AuCN4- complexes are performed to investigate their stabilities and bonding nature. The study shows that Au-C bond in gold(I) and gold(III) complexes are stronger than Au-Cl bonds. Geometry optimization, frequency and thermodynamic calculations as well as natural bonding orbital (NBO) and local energy decomposition (LED) analyses have all reached a similar conclusion. It is shown that the stability of Au-C bond is attributed to better orbital overlap between gold and carbon orbitals. Moreover, the occurrence of pi back-bonding in Au-C bond also contributes to its strength.
      Degree
      Master of Science (M.Sc.)
      Department
      Chemical and Biological Engineering
      Program
      Chemical Engineering
      Supervisor
      Alam, Shafiq
      Committee
      Baik, Oon-Doo; Cree, Duncan; Bowles, Richard
      Copyright Date
      April 2021
      URI
      https://hdl.handle.net/10388/13365
      Subject
      Gold cyanidation
      Density functional theory
      Biosorption
      NBO analysis
      LED analysis
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