{"id":21678,"date":"2023-06-27T07:46:48","date_gmt":"2023-06-27T07:46:48","guid":{"rendered":"https:\/\/materials.imdea.org\/groups\/bcmom\/?p=21678"},"modified":"2023-06-27T17:23:09","modified_gmt":"2023-06-27T17:23:09","slug":"two-new-projects-on-the-discovery-of-new-catalysts-and-the-calculation-of-phase-diagrams-through-first-principles-calculations-have-been-granted-supercomputing-time-from-the-spanish-supercomputing-net","status":"publish","type":"post","link":"https:\/\/materials.imdea.org\/groups\/bcmom\/two-new-projects-on-the-discovery-of-new-catalysts-and-the-calculation-of-phase-diagrams-through-first-principles-calculations-have-been-granted-supercomputing-time-from-the-spanish-supercomputing-net\/","title":{"rendered":"Supercomputing time from the Spanish Supercomputing Network has been granted for two  projects on the discovery of new catalysts and the calculation of phase diagrams through first principles calculations"},"content":{"rendered":"\t\t<div data-elementor-type=\"wp-post\" data-elementor-id=\"21678\" class=\"elementor elementor-21678\" data-elementor-post-type=\"post\">\n\t\t\t\t\t\t<section class=\"elementor-section elementor-top-section elementor-element elementor-element-4bf4b8ea elementor-section-boxed elementor-section-height-default elementor-section-height-default\" data-id=\"4bf4b8ea\" data-element_type=\"section\" data-e-type=\"section\">\n\t\t\t\t\t\t<div class=\"elementor-container elementor-column-gap-default\">\n\t\t\t\t\t<div class=\"elementor-column elementor-col-100 elementor-top-column elementor-element elementor-element-772b808b\" data-id=\"772b808b\" data-element_type=\"column\" data-e-type=\"column\">\n\t\t\t<div class=\"elementor-widget-wrap elementor-element-populated\">\n\t\t\t\t\t\t<div class=\"elementor-element elementor-element-4db67c5a elementor-widget elementor-widget-text-editor\" data-id=\"4db67c5a\" data-element_type=\"widget\" data-e-type=\"widget\" data-widget_type=\"text-editor.default\">\n\t\t\t\t<div class=\"elementor-widget-container\">\n\t\t\t\t\t\t\t\t\t<p><\/p>\n<p>The first project (High-Throughput Discovery of New Catalysts for the Hydrogen Economy by Combining Ab Initio Calculations and Machine Learning) will use first principles calculations to determine the adsorption energy of H, O and OH on the surface of different inter metallic compounds. This information will be used to train a machine learning model to discover new inter metallic catalysts with optimum performance for the hydrogen evolution reaction and the oxygen reduction reaction.<\/p>\n<p>The second project (Prediction of the Al-Co-Ni phase diagram including configuration and vibrational entropy and magnetic enthalpy from first-principles simulations) will use the formation energies obtained from first principles calculations as well as the cluster expansion formalism and Monte Carlo simulations to predict the solid-state region of the phase diagram of ternary inter metallic compounds of technological interest.<\/p>\n<p><\/p>\n<p><\/p>\n<p><\/p>\n<p><\/p>\n<p><\/p>\t\t\t\t\t\t\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t\t\t\t<\/div>\n\t\t<\/div>\n\t\t\t\t\t<\/div>\n\t\t<\/section>\n\t\t\t\t<\/div>\n\t\t","protected":false},"excerpt":{"rendered":"<p>The first project (High-Throughput Discovery of New Catalysts for the Hydrogen Economy by Combining Ab Initio Calculations and Machine Learning) will use first principles calculations to determine the adsorption energy of H, O and OH on the surface of different inter metallic compounds. This information will be used to train a machine learning model to [&hellip;]<\/p>\n","protected":false},"author":7,"featured_media":20004,"comment_status":"open","ping_status":"open","sticky":false,"template":"","format":"standard","meta":{"_acf_changed":false,"_genesis_hide_title":false,"_genesis_hide_breadcrumbs":false,"_genesis_hide_singular_image":false,"_genesis_hide_footer_widgets":false,"_genesis_custom_body_class":"","_genesis_custom_post_class":"","_genesis_layout":"","footnotes":"","_links_to":"","_links_to_target":""},"categories":[],"tags":[],"class_list":{"0":"post-21678","1":"post","2":"type-post","3":"status-publish","4":"format-standard","5":"has-post-thumbnail","7":"entry"},"acf":[],"_links":{"self":[{"href":"https:\/\/materials.imdea.org\/groups\/bcmom\/wp-json\/wp\/v2\/posts\/21678","targetHints":{"allow":["GET"]}}],"collection":[{"href":"https:\/\/materials.imdea.org\/groups\/bcmom\/wp-json\/wp\/v2\/posts"}],"about":[{"href":"https:\/\/materials.imdea.org\/groups\/bcmom\/wp-json\/wp\/v2\/types\/post"}],"author":[{"embeddable":true,"href":"https:\/\/materials.imdea.org\/groups\/bcmom\/wp-json\/wp\/v2\/users\/7"}],"replies":[{"embeddable":true,"href":"https:\/\/materials.imdea.org\/groups\/bcmom\/wp-json\/wp\/v2\/comments?post=21678"}],"version-history":[{"count":7,"href":"https:\/\/materials.imdea.org\/groups\/bcmom\/wp-json\/wp\/v2\/posts\/21678\/revisions"}],"predecessor-version":[{"id":21687,"href":"https:\/\/materials.imdea.org\/groups\/bcmom\/wp-json\/wp\/v2\/posts\/21678\/revisions\/21687"}],"wp:featuredmedia":[{"embeddable":true,"href":"https:\/\/materials.imdea.org\/groups\/bcmom\/wp-json\/wp\/v2\/media\/20004"}],"wp:attachment":[{"href":"https:\/\/materials.imdea.org\/groups\/bcmom\/wp-json\/wp\/v2\/media?parent=21678"}],"wp:term":[{"taxonomy":"category","embeddable":true,"href":"https:\/\/materials.imdea.org\/groups\/bcmom\/wp-json\/wp\/v2\/categories?post=21678"},{"taxonomy":"post_tag","embeddable":true,"href":"https:\/\/materials.imdea.org\/groups\/bcmom\/wp-json\/wp\/v2\/tags?post=21678"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}