Water/methanol solutions characterized by liquid μ-jet XPS and DFT-The methanol hydration case
Pellegrin, Eric (ALBA Laboratori de Llum de Sincrotró)
Pérez-Dieste, Virginia (ALBA Laboratori de Llum de Sincrotró)
Escudero, Carlos (ALBA Laboratori de Llum de Sincrotró)
Rejmak, Pawel (Institute of Physics PAS (Varsòvia, Polònia))
Gonzalez Martinez de Lapera, Nahikari (ALBA Laboratori de Llum de Sincrotró)
Fontsere, Abel (ALBA Laboratori de Llum de Sincrotró)
Prat, Jordi (ALBA Laboratori de Llum de Sincrotró)
Fraxedas, Jordi (Institut Català de Nanociència i Nanotecnologia)
Ferrer Fàbregas, Salvador (ALBA Laboratori de Llum de Sincrotró)

Date:	2020
Abstract:	The advent of liquid μ-jet setups as proposed by Faubel and Winter - in conjunction with X-ray Photoemission Spectroscopy (XPS) - has opened up a large variety of experimental possibilities in the field of atomic and molecular physics. In this study, we present first results from a synchrotron-based XPS core level and valence band electron spectroscopy study on water (10 M aqueous NaCl solution) as well as a water/methanol mixture using the newly commissioned ALBA liquid μ-jet setup. The experimental results are compared with simulations from density functional theory (DFT) regarding the electronic structure of single molecules, pure molecular clusters, and mixed clusters configurations as well as previous experimental studies. We give a detailed interpretation of the core level and valence band spectra for the vapour and liquid phases of both sample systems. The resulting overall picture gives insight into the water/methanol concentrations of the vapour and liquid phases as well as into the local electronic structure of the pertinent molecular clusters under consideration, with a special emphasis on methanol as the simplest amphiphilic molecule capable of creating hydrogen bonds.
Grants:	Ministerio de Economía y Competitividad SEV-2017-0706
Note:	These experiments were performed at CIRCE beamline of the ALBA Synchrotron Light Facility with the collaboration of ALBA staff. The ICN2 is funded by the CERCA Programme /Generalitat de Catalunya (grant no. I/410002100/0000 ; Spain). The ICN2 is supported by the Severo Ochoa Centres of Excellence programme.
Rights:	Aquest document està subjecte a una llicència d'ús Creative Commons. Es permet la reproducció total o parcial, la distribució, i la comunicació pública de l'obra, sempre que no sigui amb finalitats comercials, i sempre que es reconegui l'autoria de l'obra original. No es permet la creació d'obres derivades.
Language:	Anglès
Document:	Article ; recerca ; Versió acceptada per publicar
Subject:	Liquid μ-jet XPS ; Water and aqueous alcohol solutions ; Synchrotron radiation spectroscopy ; Electronic structure
Published in:	Journal of Molecular Liquids, Vol. 300 (Feb. 2020) , art. 112258, ISSN 1873-3166

DOI: 10.1016/j.molliq.2019.112258

Postprint 30 p, 1.3 MB

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Research literature > UAB research groups literature > Research Centres and Groups (research output) > Experimental sciences > Catalan Institute of Nanoscience and Nanotechnology (ICN2)
Research literature > UAB research groups literature > Research Centres and Groups (research output) > Experimental sciences > The ALBA Synchrotron
Articles > Research articles
Articles > Published articles