矿产综合利用2024，Vol.45Issue(4)：153-160,8.DOI:10.3969/j.issn.1000-6532.2024.04.023
基于第一性原理分析氯化胆碱-草酸对氧化锌浸出作用机理
Analysis of the Mechanism of Choline Chloride-oxalate Action on Zinc Oxide Leaching Based on First Principles
摘要
Abstract
This is an article in the field of metallurgical engineering.In order to explore the leaching mechanism of zinc oxide from zinc-containing dust by choline chloride and oxalic acid,the interaction of choline chloride and oxalic acid with 1∶1 and 1∶2 eutectic solvent on zinc oxide surface was simulated by means of quantum mechanics,and the simulation results were verified by experiments.The results show that the intermolecular hydrogen bond formed by choline chloride and oxalic acid plays an important role in the stability of eutectic solvent.Ch+gains electrons,OA and Cl-lose electrons.ZnO(001)surface is the complete cleavage surface of zinc oxide,oxygen and zinc atoms form tetrahedral structure,oxygen atom is easy to gain electrons and zinc atom is easy to lose electrons during the reaction with the outside world.The zinc oxide loses electrons during the interaction between cholinergic chloride-oxalic acid and zinc oxide,and cholinergic chloride-oxalic acid gains electrons.The interaction energy △E=-819.6896Ha between ChCl-2OA and ZnO is small,indicating that zinc oxide is more likely to react with ChCl-2OA.The radial distribution function shows that the chemical adsorption is the main factor in the interaction between choline chloride and oxalic acid and zinc oxide,and the physical adsorption is the secondary factor.The contribution of Cl-Zn formed by chemical adsorption is greater than that of O-Zn.Through the pure mineral test,it can be verified that ChCl-2OA has a better leaching effect on zinc oxide,which verifies the accuracy of molecular simulation of the interaction mechanism between choline chloride and oxalic acid and zinc oxide,and provides a theoretical basis for the leaching of zinc-containing dust with eutectic solvent.关键词
冶金工程/氯化胆碱-草酸/第一性原理/电荷布居/相互作用能/径向分布Key words
Metallurgical engineering/Choline chloride-oxalic acid/First principles/Charge population/Interaction energy/Radial distribution分类
矿业与冶金引用本文复制引用
张晋霞,杨超,高淑玲,牛福生,何胜韬,郑伟东..基于第一性原理分析氯化胆碱-草酸对氧化锌浸出作用机理[J].矿产综合利用,2024,45(4):153-160,8.基金项目
国家自然科学基金项目(51904106) （51904106）
河北省自然科学基金资助项目(E2021209015) （E2021209015）
唐山市基础创新团队项目(19130207C) （19130207C）
