密度泛函理论计算氢氧化镁与纤维二糖和重金属离子相互作用  

Density functional theory calculations of the interfacial interaction of magnesium hydroxide with cellobiose and heavy metal ions

作　　者：王新宇 潘清江[1] WANG Xinyu;PAN Qingjiang(Key Laboratory of Functional Inorganic Material Chemistry,Ministry of Education,School of Chemistry and Materials Science,Heilongjiang University,Harbin 150080,China)

机构地区：[1]黑龙江大学化学化工与材料学院功能无机材料化学教育部重点实验室,哈尔滨150080

出　　处：《黑龙江大学自然科学学报》2022年第3期317-323,共7页Journal of Natural Science of Heilongjiang University

基　　金：国家自然科学基金资助项目(21671060);黑龙江省“头雁”团队项目;黑龙江省自然科学基金联合引导项目(LH2019B029)。

摘　　要：纳米复合材料的界面作用在分离和提纯科学中占有重要地位,对其本质的理解是指导实验合成、解析构效关系和开发新应用的重要突破点之一。然而,复合材料的结构(特别是界面局域结构)相当复杂,且界面和活性位点附近经常有难于被现有实验技术检测到的氢键参与。基于此,使用基于平面波周期性密度泛函理论计算了不同层数的氢氧化镁(Mg(OH)_(2))材料结构,及其对纤维二糖的吸附性质。得到的平均吸附能为-0.29~-0.35 eV,在报道的氢键强度范围内。进一步结合Bader电荷、电荷密度差分和电子结构分析,指认界面耦合作用为氢键本质。基于三层Mg(OH)_(2)基质模型,发现去除高毒性Cd^(2+)和吸附放射性UO_(2)^(2+)的反应在热力学上是可行的,并把它们分别归属为离子交换和外配位壳层吸附机理。The interfacial property of nanocomposite materials plays a significant role in the separation and purification science of heavy metal ions.Its understanding enables to guide experimental synthesis of novel materials,specify structure-property relationship and develop potential applications.However,the composite possesses rather complicated local structures,and current experimental techniques are greatly limited in determining hydrogen bonds commonly present in its interface and vicinity of active sites.In this regard,density functional theory in terms of the periodic boundary condition has been used to calculate the structure of magnesium hydroxide(Mg(OH)_(2))material and its adsorption toward cellobiose.The average adsorption energy was calculated between-0.29 and-0.35 eV,falling well within the range of previously reported hydrogen-bonding strengths.In conjunction with analyses of Bader charges,charge density difference and electronic structures,the interfacial coupling is attributed to hydrogen bonds in nature.It is found that reactions of Mg(OH)_(2) material with toxic Cd^(2+) and radioactive UO_(2)^(2+) are thermodynamically favorable.They have been postulated as ion-exchange and outer-sphere adsorption mechanisms,respectively.

关 键 词：Mg(OH)_(2)材料 纤维二糖 高毒性重金属离子 界面耦合作用 周期性密度泛函理论计算 

分 类 号：TB332[一般工业技术—材料科学与工程]