桂林理工大学学报2023，Vol.43Issue(4)：666-670,5.DOI:10.3969/j.issn.1674-9057.2023.04.016
钠基蒙脱土吸附二氧化硫的第一性原理计算
First-principle calculation of SO2 adsorption on Na-montmorillonite
摘要
Abstract
This paper takes Na-montmorillonite adsorption of SO2 molecules as an example to explore the adsorp-tion effect of clay minerals on pollutant gases.Based on the first-principle methods of quantum mechanics,VASP is used to simulate and calculate the adsorption mechanism of Na-montmorillonite on SO2 molecules,find-ing relationship among adsorption energy,elastic constant and SO2 adsorption amount.The S—O bond length of adsorbed SO2 decreases from 1.78 to 1.44 Å after adsorption,O—S—O bond angle of adsorbed SO2 from 119.50° to 115.31° while bond length does not obviously change in Na-montmorillonite.In the process of inter-layer adsorption,the adsorption energy gradually decreases with the increase of SO2 molecules adsorption.Vol-ume and c-axis direction of the montmorillonite model are linear with the amount of SO2 adsorption.By calculat-ing the montmorillonite elasticity constants under different adsorption capacity,the elasticity constant C33 per-pendicular to the crystal face change grootby,decreasing by 142.27 GPa.In addition,Young's modulus,bulk modulus and shear modulus significantly decrease with the increase of SO2 molecules adsorption.The calculated results will provide theoretical guidance for dealing with gas pollution.关键词
钠基蒙脱土/密度泛函理论/二氧化硫/吸附Key words
sodium montmorillonite/density functional theory/sulfur dioxide/adsorption分类
资源环境引用本文复制引用
方志杰,刘美玲,宋昌辉,林时锴,林雄三,莫曼,何秋芝,周翔,杨惠君..钠基蒙脱土吸附二氧化硫的第一性原理计算[J].桂林理工大学学报,2023,43(4):666-670,5.基金项目
国家自然科学基金项目(11864005) （11864005）
广西科技计划项目(桂科AD20159079) （桂科AD20159079）
