{"id":481,"date":"2021-12-14T10:14:12","date_gmt":"2021-12-14T10:14:12","guid":{"rendered":"https:\/\/doublelayer.eu\/vilab\/?p=481"},"modified":"2021-12-14T10:14:12","modified_gmt":"2021-12-14T10:14:12","slug":"ilmat5-presentation","status":"publish","type":"post","link":"https:\/\/doublelayer.eu\/vilab\/2021\/12\/14\/ilmat5-presentation\/","title":{"rendered":"ILMAT5 presentation"},"content":{"rendered":"\n

LINK to the PRESENTATION <\/a><\/p>\n\n\n\n

Abstract<\/h2>\n\n\n\n

In this work [0], we have applied the DFT-based delta Kohn\u2013Sham (\u0394KS) method to ion pairs in a vacuum to obtain X-ray pho\u00adtoelectron spectra of corresponding ionic liquids (IL). On the example of forty ion pairs, we demonstrate how the core level binding energy (BE) values can be calcu\u00adlated and used to plot theo\u00adretical spectra at a low computational cost. Furthermore, we compare the \u0394KS results, 1s Kohn\u2013Sham orbital energies, and atomic charges against the experi\u00admental X-ray photoelec\u00adtron data. Recently, in connection to the electro\u00adchemical application in the super\u00adcapacitors, we have measured spectra for EMImBF4<\/sub> and EMImB(CN)4<\/sub> ionic liquids at the carbon\u2013IL interface [1\u20133]. Other experimental spectra were obtained from the literature [4,5]. Both the \u0394KS BE values and the 1s Kohn\u2013Sham orbital energies show a correlation, yet with a different order of the BEs assigned to spe\u00adcific atoms. We\u00a0find that neither DDEC6 nor Bader charges cor\u00adrelate with the experi\u00admental data. Thus, the DFT calculations of 1s Kohn\u2013Sham orbital energies provide the fastest way of pre\u00addicting the XPS spectra. However, more detailed experimental studies are required to resolve the right order of the BE values and its rela\u00adtion to the atomistic structure of the ILs. The \u0394KS calculations provide the most precise estimations of the BEs. Herewith, they also demand more resources and cause computa\u00adtional difficulties discussed in the presenta\u00adtion. Besides the prediction power, a robust computational method can help in intepre\u00adtating experimental data when the appropriate reference values are either not available nor directly applicable. Thus, the \u0394KS method can find its application in various fields of physics and chemistry where the XPS is used for re\u00adsolving electronic and geometric structures of pure ILs, their mixtures, and at interfaces.<\/p>\n\n\n\n

In this work, we have applied the DFT-based delta Kohn\u2013Sham (\u0394KS) method to ion pairs in a vacuum to obtain X-ray pho\u00adtoelectron spectra of corresponding ionic liquids (IL). On the example of forty ion pairs, we demonstrate how the core level binding energy (BE) values can be calcu\u00adlated and used to plot theo\u00adretical spectra at a low computational cost. Furthermore, we compare the \u0394KS results, 1s Kohn\u2013Sham orbital energies, and atomic charges against the experi\u00admental X-ray photoelec\u00adtron data. Recently, in connection to the electro\u00adchemical application in the super\u00adcapacitors, we have measured spectra for EMImBF4<\/sub> and EMImB(CN)4<\/sub> ionic liquids at the carbon\u2013IL interface [1\u20133]. Other experimental spectra were obtained from the literature [4,5]. Both the \u0394KS BE values and the 1s Kohn\u2013Sham orbital energies show a correlation, yet with a different order of the BEs assigned to spe\u00adcific atoms. We find that neither DDEC6 nor Bader charges cor\u00adrelate with the experi\u00admental data. Thus, the DFT calculations of 1s Kohn\u2013Sham orbital energies provide the fastest way of pre\u00addicting the XPS spectra. However, more detailed experimental studies are required to resolve the right order of the BE values and its rela\u00adtion to the atomistic structure of the ILs. The \u0394KS calculations provide the most precise estimations of the BEs. Herewith, they also demand more resources and cause computa\u00adtional difficulties discussed in the presenta\u00adtion. Besides the prediction power, a robust computational method can help in intepre\u00adtating experimental data when the appropriate reference values are either not available nor directly applicable. Thus, the \u0394KS method can find its application in various fields of physics and chemistry where the XPS is used for re\u00adsolving electronic and geometric structures of pure ILs, their mixtures, and at interfaces.<\/p>\n\n\n\n

[0] M. Lembinen, E. N\u00f5mmiste, H. Ers, B. Docampo\u2010\u00c1lvarez, J. Kruusma, E. Lust, V.B. Ivani\u0161t\u0161ev, Calculation of core\u2010level electron spectra of ionic liquids, Int. J. Quantum Chem. 120 (2020). https:\/\/doi.org\/10.1002\/qua.26247<\/a>.<\/p>\n\n\n\n

\n[1]\tJ.\nKruusma, A. T\u00f5nisoo, R. P\u00e4rna, E. N\u00f5mmiste, I. Tallo, T. Romann,\nE. Lust, Electrochimica\nActa<\/em>\n206 (2016) 419\u2013426.<\/p>\n\n\n\n

\n[2]\tJ.\nKruusma, A. T\u00f5nisoo, R. P\u00e4rna, E. N\u00f5mmiste, I. Kuusik, M. Vahtrus,\nI. Tallo, T. Romann, E. Lust, J.\nElectrochem. Soc.<\/em>\n164 (2017) A3393\u2013A3402.<\/p>\n\n\n\n

\n[3]\tA.\nT\u00f5nisoo, J. Kruusma, R. P\u00e4rna, A. Kikas, M. Hirsim\u00e4ki, E.\nN\u00f5mmiste, E. Lust, J. Electrochem.\nSoc.<\/em>\n160 (2013) A1084\u2013A1093.<\/p>\n\n\n\n

\n[4]\tA.\nFoelske-Schmitz, D. Weingarth, R. K\u00f6tz, Surf. Sci. 605 (2011)\n1979\u20131985.<\/p>\n\n\n\n

\n[5]\tI.J.\nVillar-Garcia, E.F. Smith, A.W. Taylor, F. Qiu, K.R.J. Lovelock, R.G.\nJones, P. Licence, Phys.\nChem. Chem. Phys.<\/em>\n13 (2011) 2797\u20132808.<\/p>\n","protected":false},"excerpt":{"rendered":"

LINK to the PRESENTATION Abstract In this work [0], we have applied the DFT-based delta Kohn\u2013Sham (\u0394KS) method to ion pairs in a vacuum to obtain X-ray pho\u00adtoelectron spectra of corresponding ionic liquids (IL). On the example of forty ion pairs, we demonstrate how the core level binding energy (BE) values can be calcu\u00adlated and… Read More<\/a><\/p>\n","protected":false},"author":1,"featured_media":0,"comment_status":"closed","ping_status":"open","sticky":false,"template":"","format":"standard","meta":{"footnotes":""},"categories":[30,9],"tags":[46,45],"class_list":["post-481","post","type-post","status-publish","format-standard","hentry","category-conferences","category-publication","tag-dft","tag-xps"],"_links":{"self":[{"href":"https:\/\/doublelayer.eu\/vilab\/wp-json\/wp\/v2\/posts\/481","targetHints":{"allow":["GET"]}}],"collection":[{"href":"https:\/\/doublelayer.eu\/vilab\/wp-json\/wp\/v2\/posts"}],"about":[{"href":"https:\/\/doublelayer.eu\/vilab\/wp-json\/wp\/v2\/types\/post"}],"author":[{"embeddable":true,"href":"https:\/\/doublelayer.eu\/vilab\/wp-json\/wp\/v2\/users\/1"}],"replies":[{"embeddable":true,"href":"https:\/\/doublelayer.eu\/vilab\/wp-json\/wp\/v2\/comments?post=481"}],"version-history":[{"count":2,"href":"https:\/\/doublelayer.eu\/vilab\/wp-json\/wp\/v2\/posts\/481\/revisions"}],"predecessor-version":[{"id":493,"href":"https:\/\/doublelayer.eu\/vilab\/wp-json\/wp\/v2\/posts\/481\/revisions\/493"}],"wp:attachment":[{"href":"https:\/\/doublelayer.eu\/vilab\/wp-json\/wp\/v2\/media?parent=481"}],"wp:term":[{"taxonomy":"category","embeddable":true,"href":"https:\/\/doublelayer.eu\/vilab\/wp-json\/wp\/v2\/categories?post=481"},{"taxonomy":"post_tag","embeddable":true,"href":"https:\/\/doublelayer.eu\/vilab\/wp-json\/wp\/v2\/tags?post=481"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}