二氧化碳分子在铁掺杂石墨烯表面吸附的密度泛函理论研究  

Density Functional Theory Study of CO_(2) Adsorption on Fe-Doped Graphene

作　　者：刘佳鑫 陈晨 温明月 侯宝炫 辛欣 程婷[2] 田园 LIU Jiaxin;CHEN Chen;WEN Mingyue;HOU Baoxuan;XIN Xin;CHENG Ting;TIAN Yuan(School of Environmental and Chemical Engineering,Jiangsu University of Science and Technology,Zhenjiang Jiangsu 212018,China;College of Environment and Ecology,City Vocational College of Jiangsu,Nanjing Jiangsu 212100,China)

机构地区：[1]江苏科技大学环境与化学工程学院,江苏镇江212018 [2]江苏城市职业学院环境与生态学院,江苏南京212100

出　　处：《当代化工》2024年第6期1300-1306,共7页Contemporary Chemical Industry

基　　金：镇江市2021年重点研发项目(项目编号:社会发展SH2021020)。

摘　　要：当前生产过程中的二氧化碳排放已成为全球气候变暖的重要因素之一,因此研究和制备可行的高效二氧化碳捕获材料具有至关重要的意义。石墨烯是一种由碳原子经过sp^(2)杂化而成的二维纳米材料。石墨烯具有出色的电学、光学、磁学特性以及巨大的比表面积、优异的吸附性能,因此受到广泛关注。研究者们通常会采用掺杂原子的方法来改善石墨烯的性能,从而避免其堆叠而造成性能损失。运用第一性原理密度泛函理论,使用VASP研究了铁掺杂石墨烯对二氧化碳吸附性能的影响。结果表明:铁原子是铁掺杂石墨烯吸附二氧化碳的活性中心,铁掺杂石墨烯能够有效地提高吸附二氧化碳的能力,缩短吸附键长,显著增强吸附性能。此外,铁掺杂石墨烯吸附二氧化碳后,其吸收光谱会在不同的波峰处出现不同程度的红移和蓝移。铁掺杂石墨烯在二氧化碳吸附方面有着良好的应用前景。The current emission of carbon dioxide(CO_(2))during production processes has become one of the significant factors contributing to global warming.Therefore,it is essential to research and develop feasible and efficient materials for CO_(2)capture.Graphene,a two-dimensional nanomaterial consisting of carbon atoms that are sp_(2)hybridized,has outstanding electrical,optical,and magnetic properties,as well as a large specific surface area and excellent adsorption performance,making it is widely studied.Researchers often use doping methods to improve the performance of graphene and prevent its stacking-induced performance loss.In this paper,the effect of Fe-doped graphene on CO_(2)adsorption was investigated using the first-principles density functional theory(DFT)with VASP.The results showed that the iron atom was the active center for CO_(2)adsorption on Fe-doped graphene,which effectively enhanced the ability to absorb CO_(2),shortened the adsorption bond length,and significantly improved the adsorption performance.Additionally,after CO_(2)adsorption,Fe-doped graphene exhibited different degrees of redshift and blueshift in its absorption spectra at different peaks.The results of this study demonstrate the good application prospect of Fe-doped graphene in CO_(2)adsorption.

关 键 词：吸附 密度泛函理论 铁掺杂 石墨烯 二氧化碳 

分 类 号：TQ028[化学工程] O641.121[理学—物理化学]