Acetone adsorption on ice investigated by X-ray spectroscopy and density functional theory

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	Acetone adsorption on ice investigated by X-ray spectroscopy and density functional theory
	Starr, DE ; Pan, D ; Newberg, JT ; Ammann, M ; Wang, EG ; Michaelides, A ; Bluhm, H
刊名	PHYSICAL CHEMISTRY CHEMICAL PHYSICS
	2011
卷号	13 期号:44 页码:19988
关键词	INITIO MOLECULAR-DYNAMICS GENERALIZED GRADIENT APPROXIMATION SURFACE CHEMICAL-PROPERTIES PLANE-WAVE METHOD WALL FLOW-TUBE PHOTOELECTRON-SPECTROSCOPY AB-INITIO ATMOSPHERIC CHEMISTRY POLYATOMIC-MOLECULES ABSORPTION SPECTRA
ISSN号	1463-9076
通讯作者	Michaelides, A: UCL, London Ctr Nanotechnol, Torrington Pl, London WC1H 0AJ, England.
中文摘要	Using a combination of X-ray photoemission and near-edge X-ray absorption spectroscopy (NEXAFS) as well as density-functional theory (DFT), we have investigated the adsorption of acetone on ice in the temperature range from 218 to 245 K. The adsorption enthalpy determined from experiment (45 kJ mol (1)) agrees well with the adsorption energy predicted by theory (41 to 44 kJ mol(-1)). Oxygen K-edge NEXAFS spectra indicate that the presence of acetone at the ice surface does not induce the formation of a pre-melted layer at temperatures up to 243 K. DFT calculations show that the energetically most favored adsorption geometry for acetone on ice is with the molecular plane almost parallel to the surface.
收录类别	SCI
资助信息	Office of Energy Research, Office of Basic Energy Sciences, and Chemical Sciences Division of the U.S. Department of Energy [DE-AC02-05CH11231]; Office of Science, Biological and Environmental Research, Environmental Remediation Sciences Division (ERSD), U.S. Department of Energy [DE-AC02-05CH11231]; National Science Foundation [ANT-1019347]; NSFC; Thomas Young Centre; EURYI scheme; EPSRC [EP/F067496]; European Research Council
语种	英语
公开日期	2013-09-17
内容类型	期刊论文
源URL	[http://ir.iphy.ac.cn/handle/311004/33459]
专题	物理研究所_物理所公开发表论文_物理所公开发表论文_期刊论文
推荐引用方式 GB/T 7714	Starr, DE,Pan, D,Newberg, JT,et al. Acetone adsorption on ice investigated by X-ray spectroscopy and density functional theory[J]. PHYSICAL CHEMISTRY CHEMICAL PHYSICS,2011,13(44):19988.
APA	Starr, DE.,Pan, D.,Newberg, JT.,Ammann, M.,Wang, EG.,...&Bluhm, H.(2011).Acetone adsorption on ice investigated by X-ray spectroscopy and density functional theory.PHYSICAL CHEMISTRY CHEMICAL PHYSICS,13(44),19988.
MLA	Starr, DE,et al."Acetone adsorption on ice investigated by X-ray spectroscopy and density functional theory".PHYSICAL CHEMISTRY CHEMICAL PHYSICS 13.44(2011):19988.