热重分析
X射线光电子能谱
铬
焚化
密度泛函理论
浸出(土壤学)
碱金属
化学
有机质
共价键
无机化学
核化学
化学工程
有机化学
废物管理
计算化学
地质学
土壤水分
土壤科学
工程类
作者
Tao E,Ying Cheng,Shuyi Yang,Hongtao Zou
标识
DOI:10.1016/j.jece.2021.105598
摘要
Abstract Recovering Cr(III) from chromium-containing waste (CCW) is considered to be a friendly way to protect environment. In this paper, the recovery of Cr(III) from CCW is achieved, via alkali incineration (NaOH and Na2CO3), followed with leaching process using HCl. Firstly, it is demonstrated that there is a large amount of organic matters (oxygen-containing functional groups contained in collagen) in CCW, charactering with Infrared spectrophotometry (FT-IR), Thermogravimetric analysis (TGA) and X-ray photoelectron spectroscopy (XPS). Furthermore, density functional theory (DFT) simulation method is carried out to study the inhibitory behavior of organic matters on recovery of Cr(III). Through geometric optimization, binding energy calculation and a series of electronic structure analysis, the influence of organic matters are analyzed in detail. According to the calculation results, it is clarified that the inhibition mechanism of organic matters on Cr(III) is mainly contributing by forming covalent bond and -OH exhibits greater inhibiting effect than -COOH. In this examine, the related factors are also investigated to reduce the amount of organic matters that is destroyed, including extractant species, alkali dosage, acid dosage and acid concentrations. Finally, the recovering efficiency of Cr(III) is greatly enhanced (95.83%), associated with optimized factors in the process.
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