Density Functional Theory study of leaching efficiency of acids on Si(110) surface with adsorbed boron

被引：7
作者：
Tang, Jianwen [1 ,2 ]
Xie, Keqiang [1 ,3 ]
Liu, Yike [4 ]
Chen, Xiumin [1 ,3 ]
Ma, Wenhui [1 ,3 ]
Liu, Ziliang [1 ]
机构：
[1] Kunming Univ Sci & Technol, Fac Met & Energy Engn, Kunming 650093, Peoples R China
[2] China ENFI Engn Corp, Beijing 100038, Peoples R China
[3] State Key Lab Complex Nonferrous Met Resources Cl, Kunming 650093, Peoples R China
[4] Xinyu Coll, Sch New Energy Sci & Engn, Xinyu 338004, Peoples R China
来源：
HYDROMETALLURGY | 2015年 / 151卷
基金：
中国国家自然科学基金;
关键词：
Boron removal; Hydrometallurgy; Interaction; Metallurgical grade silicon (MG-Si); Density Functional Theory (DFT); METALLURGICAL-GRADE SILICON; POPULATION ANALYSIS; PURIFICATION; REMOVAL; POWDER;
D O I：
10.1016/j.hydromet.2014.11.002
中图分类号：
TF [冶金工业];
学科分类号：
0806 ;
摘要：
The Density Functional Theory (DFT)-based leaching efficiency of impurity boron from metallurgical grade silicon (MG-Si) by HCl, HNO3, and H2SO4 was investigated. The boron-doped Si(110) surface was selected as the interaction interface, and respective interactions of Cl-, NO3-, and SO42- with boron were performed. The principle of boron removal by hydrometallurgy was discussed in the context of a theoretical model and a comprehensive explanation for changes in the density of states (DOS) and bond population was provided. Based on the analysis of the effect of interactions on the electronic structure and properties of the boron-doped Si(110) surface, it was found that all three types of acid ions interact strongly with boron and NO registers the strongest interaction. The analysis of the bond population of Si-B showed that these bonds are more easily broken by NO3- than by either Cl- or SO42-, and the formation of B-O bonds is promoted. Furthermore, the effects of the three types of acid agents on the removal of boron from MG-Si were discussed. Acid leaching of porous silicon was performed and the results from inductively coupled plasma (ICP) analysis indicated that the removal efficiency of boron follows the order of HNO3> H2SO4> HCl. In addition, the experimental results concur with those of the calculations. (C) 2014 Elsevier B.V. All rights reserved.
引用
收藏
页码：84 / 90
页数：7
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