氧化石墨烯膜吸附烟道气中二氧化碳的模拟研究  

Simulation of graphene oxide adsorption of carbon dioxide in flue gas

作　　者：刘璇[1,2] 李易隆 LIU Xuan;LI Yilong(College of Engineering Science and Technology,Shanghai Ocean University,Shanghai 201306;Key Laboratory for Thin Film and Microfabrication of Ministry of Education,Shanghai Jiaotong University,Shanghai 200240)

机构地区：[1]上海海洋大学工程学院,上海201306 [2]上海交通大学,薄膜与微细技术教育部重点实验室,上海200240

出　　处：《环境科学学报》2024年第11期70-80,共11页Acta Scientiae Circumstantiae

基　　金：国家自然科学基金(No.51005145,51075258);上海市科学技术委员会项目(No.19DZ2254800)。

摘　　要：利用分子动力学模拟方法探究了CO_(2)被氧化石墨烯(GO)吸附的微观机理.设计了带有纳米孔洞的双层GO膜,模拟了从烟道气中将CO_(2)吸附并分离出来的过程.结果表明,GO对CO_(2)的吸附主要依靠静电相互作用.CO_(2)平行靠近GO膜上未被氧化区域或者环氧基时,静电相互作用使得CO_(2)被吸附.CO_(2)靠近羟基时,CO_(2)中氧原子能够与羟基上的氢原子形成氢键,使得CO_(2)被吸附.GO膜能够有效地将CO_(2)和N_(2)分离开来,全C修饰的GO膜允许两种气体分子顺利通过,并且对渗透进来的CO_(2)具有较好的吸附效果,能将两种气体分离开来.有H原子参与修饰的孔洞边缘会减小孔洞的物理尺寸,抑制气体分子通过.全N修饰的GO膜会明显抑制N2分子透过,提高对CO_(2)的选择性.这些成果对GO更高效地应用于捕集烟道气中的CO_(2)有重要指导意义.The molecular dynamics simulation method was used to explore the microscopic mechanism of CO_(2)adsorption by GO.A double-layer GO membrane with nano-holes was designed to simulate the process of adsorption and separation of CO_(2)from flue gas.The results show that the adsorption of CO_(2)by GO mainly depends on the electrostatic interaction.When CO_(2)is parallel to the unoxidized region or epoxide group on the GO film,the electrostatic interaction makes CO_(2)adsorbed.When CO_(2)is close to the hydroxyl group,the oxygen atom in CO_(2)can form a hydrogen bond with the hydrogen atom on the hydroxyl group,making CO_(2)adsorbed.The GO membrane can effectively separate CO_(2)and N_(2).The fully C-modified GO membrane allows the smooth passage of the two gas molecules,and has a good adsorption effect on the infiltrated CO_(2),which can separate the two gases.The modified edges of the holes with H atoms will reduce the physical size of the holes and inhibit the passage of gas molecules.The all-N modified GO membrane can significantly inhibit the transmission of N2 molecules and improve the selectivity to CO_(2).These results have important guiding significance for the more efficient application of GO to capture CO_(2)in flue gas.

关 键 词：碳捕集 氧化石墨烯 分子模拟 CO_(2) 烟道气 

分 类 号：X701[环境科学与工程—环境工程]