Theoretical insights into the uranyl adsorption behavior on vanadium carbide MXene

doi:10.1016/j.apsusc.2017.07.227

	Theoretical insights into the uranyl adsorption behavior on vanadium carbide MXene
	Zhang, Peihong; Chai, Zhi-Fang; Shi, Wei-Qun; Chai ZF(柴之芳); Shi WQ(石伟群); Ge, Chang-Chun; Lan, Jian-Hui; Zhou, Zhang-Jian; Zhang, Yu-Juan
刊名	APPLIED SURFACE SCIENCE
	2017
卷号	426 页码:572-578
关键词	Nuclear waste remediation Uranyl ion First principle simulations Vanadium carbide mxene Adsorption mechanism
ISSN号	0169-4332
DOI	10.1016/j.apsusc.2017.07.227
文献子类	Article
英文摘要	Remediation of the contamination by long-lived actinide wastes is extremely important but also challenging. Adsorption based techniques have attracted much research attention for their potential as low-cost and effective methods to reduce the radioactive waste from solution. In this work, we have investigated the adsorption behavior of uranyl species [with the general form UO2(L-1)(x)(L-2)(y),(L-3)(z), where L-1, L-2 and L-3 stand for ligands H2O, OH and CO3, respectively] on hydroxylated vanadium carbide V2C(OH)(2) MXene nanosheets using density functional theory based simulation methods We find that all studied uranyl species can stably bond to hydroxylated MXene with binding energies ranging from -3.3 to -4.6 eV, suggesting that MXenes could be effective adsorbers for uranyl ions. The strong adsorption is achieved by forming two U-O bonds with the hydroxylated Mxene. In addition, the axial oxygen atoms from the uranyl ions form hydrogen bonds with the hydroxylated V2C, further strengthening the adsorption. We have also investigated the effects of F termination on the uranyl adsorption properties of V2C nanosheets. U-F bonds are in general weaker than U-O bonds on the adsorption site, suggesting that F terminated Mexne is less favorable for uranyl adsorption applications. (C) 2017 Elsevier B.V. All rights reserved.
电子版国际标准刊号	1873-5584
WOS关键词	MOLECULAR-DYNAMICS SIMULATIONS ; ELECTRON LOCALIZATION FUNCTION ; LI ION BATTERIES ; GRAPHENE OXIDE ; TITANIUM CARBIDE ; SURFACE ; SPECIATION ; CHEMISTRY ; REMOVAL ; EU(III)
WOS研究方向	Chemistry ; Materials Science ; Physics
语种	英语
WOS记录号	WOS:000413658200062
内容类型	期刊论文
源URL	[http://ir.ihep.ac.cn/handle/311005/284732]
专题	高能物理研究所_多学科研究中心
作者单位	中国科学院高能物理研究所
推荐引用方式 GB/T 7714	Zhang, Peihong,Chai, Zhi-Fang,Shi, Wei-Qun,et al. Theoretical insights into the uranyl adsorption behavior on vanadium carbide MXene[J]. APPLIED SURFACE SCIENCE,2017,426:572-578.
APA	Zhang, Peihong.,Chai, Zhi-Fang.,Shi, Wei-Qun.,柴之芳.,石伟群.,...&Zhang, Yu-Juan.(2017).Theoretical insights into the uranyl adsorption behavior on vanadium carbide MXene.APPLIED SURFACE SCIENCE,426,572-578.
MLA	Zhang, Peihong,et al."Theoretical insights into the uranyl adsorption behavior on vanadium carbide MXene".APPLIED SURFACE SCIENCE 426(2017):572-578.