Water-oxygen interaction on marcasite(101)surface:DFT calculation

Marcasite(FeS2)is widespread in nature,its oxidation plays a vital role in acid mine drainage,mineral resource recovery,and photoelectric material applications.In this paper,the oxidation mechanism of marcasite has been studied for the first time using density functional theory(DFT).It is found that,unlike the oxidation of pyrite,the oxidation of marcasite merely occurs at surface S atoms.Under the coexistence of water and oxygen,S atoms around surface Fe atoms are replaced by O atoms.The surface S sites are initially oxidized to form S==O bonds,and continue to adsorb oxygen to gradually generate SO3^2-,SO4^2-species,and eventually FeSO4.In this process,H2O molecules participate in neither oxidation nor dissociation,and they are adsorbed on surface Fe sites in the form of molecules,i.e.,all O atoms in SO4^2-derive from oxygen rather than water molecules.

金属间化合物CoSb_2电化学吸放锂特性的研究

采用悬浮熔炼和球磨方法制备了CoSb2合金粉末,并研究了它的电化学吸放锂性能。研究结果表明,具有marcasite结构的CoSb2 的首次可逆容量为263 mAh穏-1, 相应的体积比容量为2 130 mAh穋m-3。经过 15 个循环后,其可逆容量衰减到 123 mAh穏-1。在本实验中发现,把中间相微碳球(MCMB)加入到CoSb2 中不仅能改善其循环寿命,而且也能够明显提高其可逆容量。非原位XRD 测试的结果表明,虽然 marcasite 结构的CoSb2 本身并不能存储锂,但其结构破坏后形成的锑能与锂进行可逆的电化学反应。