首页|密度泛函理论研究氧化石墨烯对Fe2+的吸附

密度泛函理论研究氧化石墨烯对Fe2+的吸附

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肺癌在世界上出现频率增多,治疗肺癌的办法很多.而利用铁死亡治疗肺癌这种办法难以发挥效果.这主要是因为进入肺部的二价亚铁离子,会被肺部大量的氧气给氧化,使得真正抵达肺癌治疗靶细胞上的亚铁离子很少.如何高效输送二价亚铁离子是一大技术难题,给亚铁离子选择一种好的载体就是一种高效方便的解决办法.实验发现利用纳米材料作为载体,能显著增加细胞内游离铁的含量.本课题用量子化学的方法,通过研究氧化石墨烯与亚铁离子的水合配合物稳定性以及结构特征来探索纳米碳炭载体对亚铁离子吸附的能力.结果表明自旋为5 时的结构最稳定,符合铁的高自旋.
DFT Study of Fe2+ Adsorption by Graphene Oxide
The frequency of lung cancer in the world is increasing,and there are many ways to treat lung cancer.The use of iron death to treat lung cancer is difficult to be effective.This is mainly because the divalent ferrous ions entering the lungs will be oxidized by a large amount of oxygen in the lungs,so that there are very few ferrous ions that really reach the target cells of lung cancer treatment.How to efficiently transport divalent ferrous ions is a major technical problem,and choosing a good carrier for ferrous ions is an efficient and convenient solution.Minimize the oxidation of ferrous divalent ions during transport.Experiments have found that the use of nanomaterials as carriers can significantly increase the content of free iron in cells.In this project,the ability of nanocarbon carriers to adsorb ferrous ions by studying the stability and structural characteristics of hydrated complexes of graphene oxide and ferrous ions was explored by quantum chemistry.The results show that the structure is the most stable when the spin is 5,which is consistent with the high spin of iron.

graphene oxide(GO)metal ionsadsorption mechanismdensity functional theory

牟新星、陈德浩、陈军宪

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西南民族大学,四川 成都 610000

氧化石墨烯(GO) 金属离子 吸附机制 密度泛函

2024

广东化工
广东省石油化工研究院

广东化工

影响因子:0.288
ISSN:1007-1865
年,卷(期):2024.51(3)
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