摘要
为深入研究孔雀石硫化过程中硫组分在层间的吸附行为,采用分子动力学模拟从微观角度对硫离子在孔雀石(-201)面吸附的运动轨迹、空间排布及相互作用等进行分析。研究结果表明:孔雀石表面和层间的硫化反应是快速的,且是同时发生的;硫组分的吸附呈现出明显的分层现象;硫组分可以与孔雀石结构的铜原子发生化学作用生成铜硫化合物;硫组分体现出较高的流动性,其自发地向垂直方向扩散和移动。综上所述,本研究从分子尺度证实了孔雀石硫化过程中插层硫化的发生,为孔雀石的高效回收提供了参考。
To further study the interlayer adsorption behavior of sulfur components in the sulfidation process of malachite, the adsorption trajectory, spatial arrangement and interaction of sulfur ions on malachite(-201) surface from the microscopic perspective were analyzed by molecular dynamics simulation. The results show that the surface and interlayer sulfidation of malachite is rapid and simultaneous. The adsorption of the sulfur component shows an obvious layering phenomenon. Sulfur components can chemically interact with the copper atoms on the malachite structure to form the copper-sulfur compounds. The sulfur components exhibit a higer fluidity and spontaneously diffuse to the interlayer of malachite in the vertical direction. Overall, these results confirm that the sulfidation reaction of malachite occurs in the interlayer on a molecular scale, which provides references for the efficient recovery of malachite.
作者
张茜
文书明
邓久帅
邱鸿鑫
伍索知
ZHANG Xi;WEN Shuming;DENG Jiushuai;QIU Hongxin;WU Suozhi(School of Chemical&Environmental Engineering,China University of Mining&Technology(Beijing),Engineering Technology Research Center for Comprehensive Utilization of Rare Earth,Rare Metal and Rare Scattered in Non-ferrous Metal Industry,Key Laboratory of Separation and Processing of Symbiotic-Associated Mineral Resources in Non-ferrous Metal Industry,Beijing 100083,China;State Key Laboratory of Complex Nonferrous Metal Resources Clean Utilization,Faculty of Land Resources Engineering,Kunming University of Science and Technology,Kunming 650093,China)
出处
《中南大学学报（自然科学版）》
EI
CAS
CSCD
北大核心
2023年第2期776-783,共8页
Journal of Central South University:Science and Technology
基金
国家自然科学基金资助项目(51764022)
霍英东教育基金会资助项目(161046)
昆明理工大学省部共建复杂有色金属资源清洁利用国家重点实验开放基金资助项目(CNMRCUKF2107)。
关键词
孔雀石
硫组分
层间
吸附行为
分子动力学模拟
malachite
sulfur components
interlayer
absorption behavior
molecular dynamics simulation
