(1. 中南大学 冶金与环境学院，长沙 410083；
2. 中南大学 稀有金属冶金与材料制备湖南省重点实验室，长沙 410083)
摘 要: 借鉴浮选药剂与矿物作用的亲固能计算方法，得到钨钼分离体系吸附剂与被吸附基团的吸附能计算公式。基于逐级均分法计算出钨钼分离过程中主要原子团的基团电负性，发现钼原子团( )的基团电负性随着x的增加而减小，其与钨氧原子团( )的电负性差异也逐渐增大。通过吸附能计算公式得到钨钼原子团在不同吸附剂上的吸附能，表明吸附剂极性越低，其对四硫代钼酸根的吸附能力越强。从而预测系列化合物对钼硫原子团选择性吸附的强弱，并被选择性沉淀法及实验室实验印证。本研究中吸附剂的分子设计思路有望为新型钨钼分离试剂的开发设计提供理论指导。
关键字: 吸附能；钨；钼；分离；基团电负性；选择性沉淀法
（1. School of Metallurgy and Environment, Central South University, Changsha 410083, China;
2. Hunan Key Laboratory for Metallurgy and Material Processing of Rare Metals, Central South University,
Changsha 410083, China）
Abstract:Using the calculation method of interaction energy between flotation reagent and mineral, the calculation formula of absorption energy between adsorbent and adsorbed groups was derived for the separation of tungsten and molybdenum. Group electronegativities of related atom groups were calculated based on the electronegativity equalization, the group electronegativity of decreases with the increase of x, meanwhile, the difference between and in group electronegativity enlarges. The adsorption energies of related atom groups on different adsorbents are obtained by the formula. The adsorption ability for increases with the decrease of adsorbent polarity. The adsorption abilities of a series of compounds for were predicted which were verified by selective precipitation and experiments given in this work. The method for molecular design of adsorbents may give directions for the development of new agents for separation of tungsten and molybdenum.
Key words: adsorption energy; tungsten; molybdenum; separation; group electronegativity; selective precipitation
