Theoretical Studies of the Adsorption of Gold Complexes and Flotation Collectors onto Sulfide Mineral Surfaces

虽然金在硫化矿物表面的吸附已经被广泛的实验研究，但微观机制仍然知之甚少。我们建议计算二硫化金和金配合物在溶液中与金属硫化物（如砷和锑硫化物）以及硫化物矿物（特别是砷和锑硫化物）表面的结构、能量学和光谱性质。我们的目标是了解为什么这些金配合物优先被这些硫化物矿物表面吸收，并确定形成的表面物种的微观结构。在实现这一目标的过程中，我们期望揭示一些其他普遍感兴趣的地球化学问题，例如硫化物水中As和Sb的形态，硫化物表面的扫描隧道光谱，表面官能团的结构和性质，以及捕收剂分子和硫化物矿物表面之间形成的吸附配合物的性质。

9403521 Tossell Although gold adsorption onto sulfide mineral surfaces has been extensively studied experimentally, the microscopic mechanism is still poorly known. We propose to calculate the structures, energetics and spectral properties of gold bisulfide and gold complexes bonded to metal sulfide species in solution, such as the arsenic and antimony sulfides, and to the surfaces of sulfide minerals, particularly the arsenic and antimony sulfides. Our goal is to understand why such gold complexes are preferentially absorbed onto these sulfide mineral surfaces and to determine the microscopic structures of the surface species formed. In the process of achieving this goal we expect to shed light on a number of other questions of general geochemical interest, e.g. the speciation of As and Sb in sulfidic waters, the scanning tunneling spectra of sulfide surfaces, the structure and properties of the surface functional groups, and the nature of the adsorption complexes formed between collector molecules and sulfide mineral surfaces.