{"id":9783,"date":"2025-01-27T16:34:15","date_gmt":"2025-01-27T16:34:15","guid":{"rendered":"https:\/\/energia.imdea.org\/?post_type=portfolio&#038;p=9783"},"modified":"2025-01-27T16:47:19","modified_gmt":"2025-01-27T16:47:19","slug":"betterxps-tackling-the-peak-assignment-problem-in-x-ray-photoelectron-spectroscopy-with-first-principles-calculations","status":"publish","type":"portfolio","link":"http:\/\/energia.imdea.org\/en\/porfolio\/betterxps-tackling-the-peak-assignment-problem-in-x-ray-photoelectron-spectroscopy-with-first-principles-calculations\/","title":{"rendered":"BETTERXPS: Tackling the Peak Assignment Problem in X-ray Photoelectron Spectroscopy with First Principles Calculations"},"content":{"rendered":"<div  class=\"tatsu-h1nk50vmjl1adzcd tatsu-section  tatsu-bg-overlay   tatsu-clearfix\" data-title=\"\"  data-headerscheme=\"background--dark\"><div class='tatsu-section-pad clearfix' data-padding='{\"d\":\"0px 0px 0px 0px\"}' data-padding-top='0px'><div class=\"tatsu-row-wrap  tatsu-wrap tatsu-row-one-col tatsu-row-has-one-cols tatsu-medium-gutter tatsu-reg-cols  tatsu-clearfix tatsu-h1nk50vmmwfvn0yp\" ><div  class=\"tatsu-row \" ><div  class=\"tatsu-column  tatsu-bg-overlay tatsu-one-col tatsu-column-image-none tatsu-column-effect-none  tatsu-h1nk50vmr2bjj5cs\"  data-parallax-speed=\"0\" style=\"\"><div class=\"tatsu-column-inner \" ><div class=\"tatsu-column-pad-wrap\"><div class=\"tatsu-column-pad\" ><div  class=\"tatsu-module tatsu-text-block-wrap tatsu-h1nk50vmtyby6faw  \"><div class=\"tatsu-text-inner tatsu-align-center  clearfix\" ><style>.tatsu-h1nk50vmtyby6faw.tatsu-text-block-wrap .tatsu-text-inner{width: 100%;text-align: left;}.tatsu-h1nk50vmtyby6faw.tatsu-text-block-wrap{margin: 200px 0px 0px 0px;}<\/style>\n<h4 id=\"page-title\" class=\"title\"><span style=\"font-size: 28pt; color: #ffffff;\"><strong>BETTERXPS: Tackling the Peak Assignment Problem in X-ray Photoelectron Spectroscopy with First Principles Calculations<\/strong><\/span><\/h4>\n<\/div><\/div><\/div><\/div><div class = \"tatsu-column-bg-image-wrap\"><div class = \"tatsu-column-bg-image\" ><\/div><\/div><div class=\"tatsu-overlay tatsu-column-overlay tatsu-animate-none\" ><\/div><\/div><style>.tatsu-row > .tatsu-h1nk50vmr2bjj5cs.tatsu-column{width: 100%;}.tatsu-h1nk50vmr2bjj5cs.tatsu-column > .tatsu-column-inner > .tatsu-column-overlay{mix-blend-mode: normal;}.tatsu-h1nk50vmr2bjj5cs > .tatsu-column-inner > .tatsu-top-divider{z-index: 9999;}.tatsu-h1nk50vmr2bjj5cs > .tatsu-column-inner > .tatsu-bottom-divider{z-index: 9999;}.tatsu-h1nk50vmr2bjj5cs > .tatsu-column-inner > .tatsu-left-divider{z-index: 9999;}.tatsu-h1nk50vmr2bjj5cs > .tatsu-column-inner > .tatsu-right-divider{z-index: 9999;}@media only screen and (max-width:1377px) {.tatsu-row > .tatsu-h1nk50vmr2bjj5cs.tatsu-column{width: 100%;}}@media only screen and (min-width:768px) and (max-width: 1024px) {.tatsu-row > .tatsu-h1nk50vmr2bjj5cs.tatsu-column{width: 100%;}}@media only screen and (max-width: 767px) {.tatsu-row > .tatsu-h1nk50vmr2bjj5cs.tatsu-column{width: 100%;}}<\/style><\/div><\/div><\/div><\/div><div class=\"tatsu-section-background-wrap\"><div class = \"tatsu-section-background\" ><\/div><\/div><div class=\"tatsu-overlay tatsu-section-overlay\"><\/div><style>.tatsu-h1nk50vmjl1adzcd .tatsu-section-background{background-image: url(http:\/\/energia.imdea.org\/wp-content\/uploads\/2022\/04\/cabe-proyectos02.jpg);background-repeat: no-repeat;background-attachment: scroll;background-position: top left;background-size: cover;}.tatsu-h1nk50vmjl1adzcd .tatsu-bg-blur{background-repeat: no-repeat;background-attachment: scroll;background-position: top left;background-size: cover;}.tatsu-h1nk50vmjl1adzcd.tatsu-section{margin: 0px 0px 80px 0px;}.tatsu-h1nk50vmjl1adzcd .tatsu-section-offset-wrap{transform: translateY(-0px);}.tatsu-h1nk50vmjl1adzcd > .tatsu-bottom-divider{z-index: 9999;}.tatsu-h1nk50vmjl1adzcd > .tatsu-top-divider{z-index: 9999;}.tatsu-h1nk50vmjl1adzcd .tatsu-section-overlay{mix-blend-mode: normal;}<\/style><\/div><div  class=\"tatsu-h1ncdeje3e604amt tatsu-section  tatsu-bg-overlay   tatsu-clearfix\" data-title=\"\"  data-headerscheme=\"background--dark\"><div class='tatsu-section-pad clearfix' data-padding='{\"d\":\"0px 0px 90px 0px\"}' data-padding-top='0px'><div class=\"tatsu-row-wrap  tatsu-wrap tatsu-row-one-col tatsu-row-has-one-cols tatsu-medium-gutter tatsu-reg-cols  tatsu-clearfix tatsu-h1ncdeje69fa2d4j\" ><div  class=\"tatsu-row \" ><div  class=\"tatsu-column  tatsu-bg-overlay tatsu-one-col tatsu-column-image-none tatsu-column-effect-none  tatsu-h1ncdeje8od2bruo\"  data-parallax-speed=\"0\" style=\"\"><div class=\"tatsu-column-inner \" ><div class=\"tatsu-column-pad-wrap\"><div class=\"tatsu-column-pad\" ><div  class=\"tatsu-module tatsu-text-block-wrap tatsu-h1ncdejebe9xo0k9  \"><div class=\"tatsu-text-inner tatsu-align-center  clearfix\" ><style>.tatsu-h1ncdejebe9xo0k9.tatsu-text-block-wrap .tatsu-text-inner{width: 100%;text-align: left;}<\/style>\n<p>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 \u0394SCF 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.<\/p>\n<p><strong>Partners<\/strong>: Tartu Ulikool (Coordinator) (Estonia); IMDEA Energy Institute (Spain).<\/p>\n<p>Associated Partners: Lunds Universitet (Sweden); Duke University (United States); SPECS Surface Nano Analysis GmbH (Germany); Xiamen University (China); The regents of the University of California (United States); Scienta Omicron GmbH (Germany); Imperial College of Science Technology and Medicine (United Kingdom); The University of Warwick (United Kingdom); University College London (United Kingdom)<\/p>\n<p><strong>Funding Institution\/Program<\/strong>: This project has received funding from the European Union\u2019s Horizon Europe Research and Innovation Programme under Grant agreement N\u00ba 101131173<\/p>\n<p><strong>Call<\/strong>: HORIZON-MSCA-2022-SE-01<\/p>\n<p><strong>Type of action<\/strong>: HORIZON TMA MSCA Staff Exchanges<\/p>\n<p><strong>Period<\/strong>: January 2024 \u2013 December 2027<\/p>\n<p><strong>IMDEA Energy Institute external funding: <\/strong>55.200,00 \u20ac<\/p>\n<p><strong>Principal Investigator<\/strong>: Dr. Freddy Oropeza<\/p>\n<\/div><\/div><\/div><\/div><div class = \"tatsu-column-bg-image-wrap\"><div class = \"tatsu-column-bg-image\" ><\/div><\/div><div class=\"tatsu-overlay tatsu-column-overlay tatsu-animate-none\" ><\/div><\/div><style>.tatsu-row > .tatsu-h1ncdeje8od2bruo.tatsu-column{width: 100%;}.tatsu-h1ncdeje8od2bruo.tatsu-column > .tatsu-column-inner > .tatsu-column-overlay{mix-blend-mode: normal;}.tatsu-h1ncdeje8od2bruo > .tatsu-column-inner > .tatsu-top-divider{z-index: 9999;}.tatsu-h1ncdeje8od2bruo > .tatsu-column-inner > .tatsu-bottom-divider{z-index: 9999;}.tatsu-h1ncdeje8od2bruo > .tatsu-column-inner > .tatsu-left-divider{z-index: 9999;}.tatsu-h1ncdeje8od2bruo > .tatsu-column-inner > .tatsu-right-divider{z-index: 9999;}<\/style><\/div><\/div><\/div><\/div><div class=\"tatsu-section-background-wrap\"><div class = \"tatsu-section-background\" ><\/div><\/div><div class=\"tatsu-overlay tatsu-section-overlay\"><\/div><style>.tatsu-h1ncdeje3e604amt .tatsu-section-pad{padding: 0px 0px 90px 0px;}.tatsu-h1ncdeje3e604amt > .tatsu-bottom-divider{z-index: 9999;}.tatsu-h1ncdeje3e604amt > .tatsu-top-divider{z-index: 9999;}.tatsu-h1ncdeje3e604amt .tatsu-section-overlay{mix-blend-mode: normal;}<\/style><\/div>\n","protected":false},"excerpt":{"rendered":"<p><a href=\"http:\/\/energia.imdea.org\/en\/porfolio\/betterxps-tackling-the-peak-assignment-problem-in-x-ray-photoelectron-spectroscopy-with-first-principles-calculations\/\" class=\"more-link style1-button\">Read More<\/a><\/p>","protected":false},"author":3,"featured_media":9777,"menu_order":0,"comment_status":"closed","ping_status":"closed","template":"","format":"standard","meta":{"_vp_format_video_url":"","_vp_image_focal_point":[],"footnotes":""},"portfolio_category":[60,62,65,70],"portfolio_tag":[],"class_list":["post-9783","portfolio","type-portfolio","status-publish","format-standard","has-post-thumbnail","hentry","portfolio_category-en-activo-ingles","portfolio_category-internationales-ingles","portfolio_category-proyectos-ingles","portfolio_category-unidades-de-procesos-fotoactivados-ingles"],"yoast_head":"<!-- This site is optimized with the Yoast SEO plugin v28.2 - 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