Menu
MapConnectionsTopicsBulgariaThe Night (K-TRIO)Marie Skłodowska-CurieFor studentsFor teachersMethodologySurprise me
HEStaff exchange2024–2027

BETTERXPS · Tackling the Peak Assignment Problem in X-ray Photoelectron Spectroscopy with First Principles Calculations

Horizon Europe — Marie Skłodowska-Curie Actions

Duration
2024-01-01 → 2027-12-31
EU contribution
€193,200
Participants
13
Scheme
HORIZON-TMA-MSCA-SE

Lines connect the coordinator with its partners.

Results in brief

Tackling the Peak Assignment Problem in X-ray Photoelectron Spectroscopy with First Principles Calculations

Scientific progress is strongly linked to developments in methods of characterization - to control something, we need to understand it, and to understand something, we need to be able to probe it. For example, it would be hard to imagine modern biology without optical microscopy, nanotechnology without electron microscopy, synthetic organic chemistry without nuclear magnetic resonance (NMR) spectrometry, or astronomy without telescopes. In a similar manner, surface science is reliant on techniques that allow us to probe the chemical compositions of surfaces. In order to understand phenomena like corrosion and degradation, processes like heterogeneous catalysis, or the operation of various functional surfaces, e.g. antimicrobial surface coatings or gas sensors, we need to be able to determine the structures of surfaces at the atomic level. In other words, we need to be able to study the chemical compositions of surfaces. X-ray Photoelectron Spectroscopy (XPS) is one of the most commonly used analytical techniques in experimental surface science. In XPS, the energy that is required to remove a core electron from a particular atom is measured. Since that energy depends on the chemical environment of the atom, an XPS spectrum contains valuable information about surface chemistry. However, the interpretation of XPS spectra is challenging. Often, a detailed spectrum of a complex surface can be acquired, but it can be of little value if the origin of the detected spectral features is not understood. Such problems in the analysis of XPS spectra are widespread, and commonly discussed in the scientific literature. The aim of this project is to develop novel computational methods for guiding the analysis of XPS spectra and to test them in real-world applications, by bringing together theoreticians with research groups involved in experimental surface science. Our ultimate goal is to advance surface science by making XPS a better and more reliable tool for determining the chemical environments of surface atoms.

Data: CORDIS, © European Union

Project objective

X-ray Photoelectron Spectroscopy (XPS) is one of the most widely used methods of characterization in applied surface science. It is applied in studies of heterogeneous catalysis, environmental degradation, corrosion, the manufacture of surface coatings, and various other processes. However, the practical value of XPS measurements is currently negatively affected by widespread problems in the analysis of recorded spectra. These have been extensively discussed in recent scientific literature, and problems with peak fitting and peak assignment in core level XPS have been identified as a source of significant errors in the analysis of XPS spectra. These problems can limit the amount of useful chemical insights that XPS is able to provide, and moreover, incorrect peak assignments can lead to the wrong conclusions being drawn about the underlying chemistry.The aim of this research project is to tackle these problems by enabling and encouraging the more widespread use of computational methods in the interpretation of experimental XPS spectra, and to thereby make XPS a more reliable and more useful method of characterization. Specifically, we want to make existing computational methods for calculating core electron binding energies and simulating core level spectra accessible to a wider community of researchers, and to improve these methods such that they would better meet the needs of XPS users. We will develop new, computationally efficient and user-friendly implementations of the ΔSCF method and the GW+cumulant approach, carry out case-studies that are designed to test the limits of current theories in guiding the analysis of real world spectra, and organize workshops and write tutorials to increase the user base of the computational techniques.The planned work will be carried out by an international, interdisciplinary and intersectoral team of experts in theoretical spectroscopy, developers of electronic structure codes, XPS users, and instrument manufacturers.

Original text from CORDIS.

Participants

  • TARTU ULIKOOL · TartuCoordinatorEstonia
  • DUKE UNIVERSITY · Durham NcUnited States
  • Fundacion IMDEA Energia · Mostoles MadridSpain
  • IMPERIAL COLLEGE OF SCIENCE TECHNOLOGY AND MEDICINE · LondonUnited Kingdom
  • LUNDS UNIVERSITET · LundSweden
  • SCIENTA OMICRON GMBH · TAUNUSSTEINGermany
  • SPECS SURFACE NANO ANALYSIS GMBH · BerlinGermany
  • THE CHANCELLOR, MASTERS AND SCHOLARS OF THE UNIVERSITY OF OXFORD · OxfordUnited Kingdom
  • THE REGENTS OF THE UNIVERSITY OF CALIFORNIA · OaklandUnited States
  • UNIVERSITAT WIEN · WienAustria
  • UNIVERSITY COLLEGE LONDON · LondonUnited Kingdom
  • UNIVERSITY OF WARWICK · COVENTRYUnited Kingdom
  • XIAMEN UNIVERSITY · XIAMENChina

Links

Data: CORDIS, © European Union