Elucidating Ionic Liquid Environments That Affect the Morphology of TiO2   Nanocrystals: A DFT plus D Study

doi:10.1021/jp503891s

CORC > 北京大学 > 化学与分子工程学院

	Elucidating Ionic Liquid Environments That Affect the Morphology of TiO2 Nanocrystals: A DFT plus D Study
	Qi, Kezhen ; Li, Di ; Fu, Jiaqi ; Zhu, Lianjie ; Duan, Xiaochuan ; Qin, Qing ; Wang, Guichang ; Zheng, Wenjun
刊名	journal of physical chemistry c
	2014
关键词	001 FACETS ANATASE NANOPARTICLES MECHANISM SURFACES PHASE TRANSITION SIMULATION STABILITY MOLECULES
DOI	10.1021/jp503891s
英文摘要	Using ionic liquids as controlling agents is known to effectively affect the morphologies of TiO2 crystals. To obtain a profound understanding of this observation, density functional theory calculations with inclusion of Grimme treatment of the dispersion forces (DFT+D) have been performed to study a typical ionic liquid 1-ethyl-3-methylimidazolium bromide ([Emim]Br) adsorption on the low-index TiO2 facets, and the equilibrium crystal shape of TiO2 has been predicted using Wulffs rule. [Emim]Br is found to adsorb most strongly on (110) for rutile and (100) for anatase. The gap of surface energy shows an obvious increase after [Emim]Br adsorption, especially, between (101) and (001) for anatase and also between (110) and (001) for rutile. This gap variation results in increasing the (100) facet exposure of anatase, and an increase in the length-to-diameter ratio of rutile nanocrystals, which is verified by our experiments. This study is meaningful to gain further understanding of how ionic liquids achieve shape-controlled nanocrystals synthesis by turning surface chemistry, which will push a valuable step toward the ultimate goal, controlling synthesis of inorganic nanomaterials.; http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:000343016800058&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=8e1609b174ce4e31116a60747a720701 ; Chemistry, Physical; Nanoscience & Nanotechnology; Materials Science, Multidisciplinary; SCI(E); EI; 2; ARTICLE; wangguichang@nankai.edu.cn; zhwj@nankai.edu.cn; 40; 23320-23327; 118
语种	英语
内容类型	期刊论文
源URL	[http://ir.pku.edu.cn/handle/20.500.11897/208069]
专题	化学与分子工程学院
推荐引用方式 GB/T 7714	Qi, Kezhen,Li, Di,Fu, Jiaqi,et al. Elucidating Ionic Liquid Environments That Affect the Morphology of TiO2 Nanocrystals: A DFT plus D Study[J]. journal of physical chemistry c,2014.
APA	Qi, Kezhen.,Li, Di.,Fu, Jiaqi.,Zhu, Lianjie.,Duan, Xiaochuan.,...&Zheng, Wenjun.(2014).Elucidating Ionic Liquid Environments That Affect the Morphology of TiO2 Nanocrystals: A DFT plus D Study.journal of physical chemistry c.
MLA	Qi, Kezhen,et al."Elucidating Ionic Liquid Environments That Affect the Morphology of TiO2 Nanocrystals: A DFT plus D Study".journal of physical chemistry c (2014).