摘要
通过密度泛函理论和断裂键理论,研究了菱锌矿化学键特性和断裂键各向异性,确定了常见解理面。结果表明,菱锌矿晶体中Zn-O键强度低于C-O键,解理时优先发生Zn-O键断裂。菱锌矿各晶面只有Zn-O断裂时,断裂键密度与表面能正相关,但当C-O键和Zn-O键不均等断裂时断裂键密度与表面能不存在对应关系。表面能和断裂键密度证明(104)面、(018)面和(214)面是菱锌矿最常见解理面,且(018)面和(214)面Zn位点活性大于(104)面。分析还得出菱锌矿和钙镁碳酸盐脉石矿物(方解石、白云石)常见解理面活性位点空间排布规律相似,表面金属位点的化学性质差异是实现三种矿物分选、筛选高效药剂的重要依据。
On basis of density functional theory and population of broken bond theory,the chemical bond properties and anisotropic surface broken bonds were studied,and the common cleavage planes was determined.The results showed that the strength of Zn-O bond is lower than that of C-O bond,and the broken of Zn-O bond occurs firstly during the minerals cleavage.The broken bond population is positively correlated with the surface energy when only Zn-O bond broken on each crystal plane,but there is no corresponding relationship between the broken bond population and the surface energy when both C-O and Zn-O broken occur at the same time.The surface energy and broken bond population indicted that(104),(018)and(214)surfaces are the most common surfaces for smithsonite.The activity of Zn site at(018)and(214)surfaces is greater than that at(104)surfaces.The analysis also showed that the active sites on the surface of calcite and dolomite are arranged in the same space,and the chemical properties of the metal sites on the surface are the important factors that determined the mineral separation and efficient agent screening.
作者
王纪镇
孙兆辉
白俊智
WANG Jizhen;SUN Zhaohui;BAI Junzhi(College of Chemistry and Chemical Engineering, Xi’an University of Science and Technology, Xi’an 710054, China;School of Resources and Civil Engineering, Northeastern University, Shenyang 110819, China)
出处
《矿产保护与利用》
2021年第2期1-6,共6页
Conservation and Utilization of Mineral Resources
基金
陕西省自然科学计划研究计划项目(2021JM394,2017JQ5090)
陕西省大学生创新创业计划项目(S201910704052)。
关键词
菱锌矿
各向异性
断裂键
解理
表面结构
smithsonite
anisotropic
broken bond
cleavage
surface properties
