Issue 44, 2011
From the journal:

Physical Chemistry Chemical Physics

Acetoneadsorption on ice investigated by X-ray spectroscopy and density functional theory†

D. E. Starr,‡a   D. Pan,§b   J. T. Newberg,a   M. Ammann,c   E. G. Wang,d   A. Michaelides*e  and  H. Bluhm*a  

* Corresponding authors

a Chemical Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, USA
E-mail: hbluhm@lbl.gov

b Institute of Physics, Chinese Academy of Sciences, P.O. Box 603, Beijing 100190, P. R. China

c Paul Scherrer Institut, Labor für Radio-und Umweltchemie, 5232 Villigen, Switzerland

d School of Physics, Peking University, Beijing 100871, P. R. China

e London Centre for Nanotechnology & Department of Chemistry, University College London, London, UK
E-mail: angelos.michaelides@ucl.ac.uk

Abstract

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.

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

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Article information

DOI
https://doi.org/10.1039/C1CP21493D
Article type
Paper
Submitted
10 May 2011
Accepted
30 Sep 2011
First published
19 Oct 2011

Phys. Chem. Chem. Phys., 2011,13, 19988-19996

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

D. E. Starr, D. Pan, J. T. Newberg, M. Ammann, E. G. Wang, A. Michaelides and H. Bluhm, Phys. Chem. Chem. Phys., 2011, 13, 19988 DOI: 10.1039/C1CP21493D

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