High adsorption capacity of heavy metals on two-dimensional MXenes: an   ab initio study with molecular dynamics simulation

doi:10.1039/c5cp06078h

CORC > 北京大学 > 工学院

	High adsorption capacity of heavy metals on two-dimensional MXenes: an ab initio study with molecular dynamics simulation
	Guo, Xun ; Zhang, Xitong ; Zhao, Shijun ; Huang, Qing ; Xue, Jianming
刊名	PHYSICAL CHEMISTRY CHEMICAL PHYSICS
	2016
关键词	TOTAL-ENERGY CALCULATIONS WAVE BASIS-SET TITANIUM CARBIDE LEAD ADSORPTION STORAGE INTERCALATION DIFFUSION TI3ALC2
DOI	10.1039/c5cp06078h
英文摘要	Density functional theory (DFT) calculation is employed to study the adsorption properties of Pb and Cu on recently synthesized two-dimensional materials MXenes, including Ti3C2, V2C1 and Ti2C1. The influence of surface decoration with functional groups such as H, OH and F have also been investigated. Most of these studied MXenes exhibit excellent capability to adsorb Pb and Cu, especially the adsorption capacity of Pb on Ti2C1 is as high as 2560 mg g(-1). Both the binding energies and the adsorption capacities are sensitive to the functional groups attached to the MXenes' surface. Ab initio molecular dynamics (ab-init MD) simulation confirms that Ti2C1 remains stable at room temperature after adsorbing Pb atoms. Our calculations imply that these newly emerging two-dimensional MXenes are promising candidates for wastewater treatment and ion separation.; NSAF [U1230111]; NSFC [91226202, 91426304]; China Postdoctoral Science Foundation [2014M550561]; SCI(E); PubMed; ARTICLE; jmxue@pku.edu.cn; 1; 228-233; 18
语种	英语
内容类型	期刊论文
源URL	[http://ir.pku.edu.cn/handle/20.500.11897/416543]
专题	工学院
推荐引用方式 GB/T 7714	Guo, Xun,Zhang, Xitong,Zhao, Shijun,et al. High adsorption capacity of heavy metals on two-dimensional MXenes: an ab initio study with molecular dynamics simulation[J]. PHYSICAL CHEMISTRY CHEMICAL PHYSICS,2016.
APA	Guo, Xun,Zhang, Xitong,Zhao, Shijun,Huang, Qing,&Xue, Jianming.(2016).High adsorption capacity of heavy metals on two-dimensional MXenes: an ab initio study with molecular dynamics simulation.PHYSICAL CHEMISTRY CHEMICAL PHYSICS.
MLA	Guo, Xun,et al."High adsorption capacity of heavy metals on two-dimensional MXenes: an ab initio study with molecular dynamics simulation".PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2016).