文献类型：期刊文献

英文题名：Adsorption behavior of oxalic acid at water–feldspar interface: experiments and molecular simulation

作者：Xue, Xiaopeng[1,2]; Wang, Wei[1,2]; Fan, Hao[1,2]; Xu, Zhonghao[1,2]; Pedruzzi, Israel[1,2]; Li, Ping[1,2]; Yu, Jianguo[1,2]

机构：[1] State Key Laboratory of Chemical Engineering, School of Chemical Engineering, East China University of Science and Technology, Shanghai, 200237, China; [2] National Engineering Research Center for Integrated Utilization of Salt Lake, East China University of Science and Technology, Shanghai, 200237, China

年份：2019

卷号：25

期号：6

起止页码：1191

外文期刊名：Adsorption

收录：EI(收录号：20192106965128)

语种：英文

外文关键词：Flotation - Oxalic acid - Density functional theory - Gas adsorption - Molecular dynamics - Dissolution - Fourier transform infrared spectroscopy - Hydrogen bonds - Molecular structure

摘要：Feldspar belongs to aluminosilicate minerals with a huge reserve, accounting for at least 98% in soil minerals. Oxalic acid is the common organic matter in the natural world, having three configurations (H2C2O4, HC2O4? and C2O42?) dependent on pH value in water solution. In this work, the adsorption behavior of oxalic acid at water–feldspar interface were investigated at the molecular level through molecular dynamic simulation and advanced characterization technologies in order to provide the useful information for bioleaching and flotation industry. Classical molecular dynamic (MD) simulation, density functional theory (DFT) calculation and frequency calculation were performed to analyze adsorption behavior of oxalic acid at water–feldspar interface. Adsorption of H2C2O4 on feldspar surface belonged to physical outer-sphere adsorption with hydrogen bond while adsorption of HC2O4? and C2O42? belonged to inner-sphere adsorption with Al–O bond based on the molecular dynamic simulation results. Frequency calculation demonstrated both HC2O4? and C2O42? complexed with Al active site rather than Si site on feldspar surface, and the detected ATR-FTIR spectra were also in agreement with the simulated results. Dissolution experiments of feldspar with oxalic acid and TGA–DSC analysis of feldspar after oxalic acid adsorption were carried out to evaluate the adsorption behavior. Adsorption mechanism of oxalic acid on feldspar surface was proposed. ? 2019, Springer Science+Business Media, LLC, part of Springer Nature.