(1. 中南大學(xué) 冶金與環(huán)境學(xué)院，長沙 410083；
2. 中南大學(xué) 稀有金屬冶金與材料制備湖南省重點實驗室，長沙 410083)
摘 要: 借鑒浮選藥劑與礦物作用的親固能計算方法，得到鎢鉬分離體系吸附劑與被吸附基團(tuán)的吸附能計算公式。基于逐級均分法計算出鎢鉬分離過程中主要原子團(tuán)的基團(tuán)電負(fù)性，發(fā)現(xiàn)鉬原子團(tuán)( )的基團(tuán)電負(fù)性隨著x的增加而減小，其與鎢氧原子團(tuán)( )的電負(fù)性差異也逐漸增大。通過吸附能計算公式得到鎢鉬原子團(tuán)在不同吸附劑上的吸附能，表明吸附劑極性越低，其對四硫代鉬酸根的吸附能力越強(qiáng)。從而預(yù)測系列化合物對鉬硫原子團(tuán)選擇性吸附的強(qiáng)弱，并被選擇性沉淀法及實驗室實驗印證。本研究中吸附劑的分子設(shè)計思路有望為新型鎢鉬分離試劑的開發(fā)設(shè)計提供理論指導(dǎo)。
關(guān)鍵字: 吸附能；鎢；鉬；分離；基團(tuán)電負(fù)性；選擇性沉淀法
（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
