摘要
采用量子化学计算的第一性原理模拟了不同硫组分在菱锌矿(001)解离面上的吸附,研究了硫组分在菱锌矿表面的吸附机理。吸附能计算结果显示:相比HS-,S2-在菱锌矿(001)解离面的吸附更加稳定,吸附能的绝对值更大,同时发现硫组分主要吸附在Zn位上;吸附前后的态密度对比分析表明,硫组分在菱锌矿表面的吸附形成了新的Zn-S化学键;布居分析发现:硫组分吸附在菱锌矿表面新形成Zn-S键的过程中,Zn、S之间发生了明显的电荷转移。研究结果阐释了菱锌矿的硫化机理,为菱锌矿硫化浮选研究提供了理论依据。
The first principle of quantum chemical calculation is used to simulate the adsorption of different sulfur components on the dissociation surface of smithsonite (001). The adsorption mechanism of sulfur components on the surface of smithsonite is studied. The calculation results of adsorption energy show that the adsorption of S^2- on smithsonite (001) surface is more stable than that of HS - adsorption, and the absolute value of the adsorption energy is larger.The sulfur components are mainly adsorbed on the Zn site. The comparison of density of states before and after adsorption shows that the adsorption of sulfur components on the surface of the smithsonite forms a new Zn-S chemical bond. The Mulliken population analysis shows that the sulfur component is adsorbed on the surface of the smithsonite to form a new Zn-S bond, and the charge is mainly transferred from Zn to S. The research results illustrate the vulcanization mechanism of the smithsonite and provide a theoretical basis for the research of the vulcanization flotation of the smithsonite.
作者
王瑜
刘建
曾勇
董文超
WANG Yu;LIU Jian;ZENG Yong;DONG Wenchao(Faculty of Land Resource Engineering,Kunming University of Science and Technology,Kunming 650093,China;State key Laboratory of Complex Nonferrous Metals Resources Clean Utilization ,Kunming 650093,China)
出处
《有色金属工程》
CAS
北大核心
2019年第6期69-75,83,共8页
Nonferrous Metals Engineering
基金
国家自然科学基金资助项目(51704135)~~
关键词
菱锌矿
硫组分
硫化
吸附
smithsonite
sulfur component
vulcanization
adsorption
