Project description
Computational methods for reliable X-ray photoelectron spectroscopy
X-ray photoelectron spectroscopy (XPS) is widely used in surface science but faces challenges with peak fitting and assignment, leading to errors and limiting its chemical insights. Supported by the Marie Skłodowska-Curie Actions programme, the BETTERXPS project aims to enhance the use of computational methods in analysing XPS spectra, making XPS more reliable. It will provide access to current methods for calculating core electron binding energies and simulating core-level spectra, while improving them to better meet user needs. The project will develop efficient, user-friendly implementations of the ΔSCF method and the GW+cumulant approach. It will also test existing theories and organise workshops and tutorials to expand the user base for these computational techniques.
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.
Fields of science (EuroSciVoc)
CORDIS classifies projects with EuroSciVoc, a multilingual taxonomy of fields of science, through a semi-automatic process based on NLP techniques. See: The European Science Vocabulary.
CORDIS classifies projects with EuroSciVoc, a multilingual taxonomy of fields of science, through a semi-automatic process based on NLP techniques. See: The European Science Vocabulary.
- engineering and technology materials engineering coating and films
- natural sciences chemical sciences catalysis
- natural sciences physical sciences optics spectroscopy
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Keywords
Project’s keywords as indicated by the project coordinator. Not to be confused with the EuroSciVoc taxonomy (Fields of science)
Project’s keywords as indicated by the project coordinator. Not to be confused with the EuroSciVoc taxonomy (Fields of science)
Programme(s)
Multi-annual funding programmes that define the EU’s priorities for research and innovation.
Multi-annual funding programmes that define the EU’s priorities for research and innovation.
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HORIZON.1.2 - Marie Skłodowska-Curie Actions (MSCA)
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Calls for proposals are divided into topics. A topic defines a specific subject or area for which applicants can submit proposals. The description of a topic comprises its specific scope and the expected impact of the funded project.
Funding Scheme
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Funding scheme (or “Type of Action”) inside a programme with common features. It specifies: the scope of what is funded; the reimbursement rate; specific evaluation criteria to qualify for funding; and the use of simplified forms of costs like lump sums.
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Call for proposal
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Procedure for inviting applicants to submit project proposals, with the aim of receiving EU funding.
(opens in new window) HORIZON-MSCA-2022-SE-01
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Net EU financial contribution. The sum of money that the participant receives, deducted by the EU contribution to its linked third party. It considers the distribution of the EU financial contribution between direct beneficiaries of the project and other types of participants, like third-party participants.
51005 TARTU
Estonia
The total costs incurred by this organisation to participate in the project, including direct and indirect costs. This amount is a subset of the overall project budget.