{"id":26658,"date":"2025-06-21T22:04:27","date_gmt":"2025-06-21T16:19:27","guid":{"rendered":"https:\/\/www.revoscience.com\/en\/?p=26658"},"modified":"2025-06-21T22:04:40","modified_gmt":"2025-06-21T16:19:40","slug":"new-method-to-study-catalysts-could-lead-to-better-batteries","status":"publish","type":"post","link":"https:\/\/www.revoscience.com\/en\/new-method-to-study-catalysts-could-lead-to-better-batteries\/","title":{"rendered":"New method to study catalysts could lead to better batteries"},"content":{"rendered":"\n

A new algorithm opens the door for using artificial intelligence and machine learning to study the interactions that happen on the surface of materials.<\/em><\/strong><\/p>\n\n\n\n

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UoR<\/sup><\/em><\/figcaption><\/figure>\n\n\n\n

Scientists and engineers study the atomic interactions that happen on the surface of materials to develop more energy-efficient batteries, capacitors, and other devices.<\/p>\n\n\n\n

However, accurately simulating these fundamental interactions requires immense computing power to capture the geometrical and chemical intricacies involved fully, and current methods are just scratching the surface.<\/p>\n\n\n\n

\u201cCurrently, it\u2019s prohibitive, and there\u2019s no supercomputer in the world that can analyze that,\u201d says\u00a0Siddharth Deshpande<\/a>,\u00a0an assistant professor in the\u00a0University of Rochester\u2019s<\/a>\u00a0Department of Chemical Engineering<\/a>.<\/p>\n\n\n\n

\u201cWe need clever ways to manage that large data set, use intuition to understand the most important interactions on the surface, and apply data-driven methods to reduce the sample space.\u201d<\/p>\n\n\n\n

By assessing the structural similarity of different atomic structures, Deshpande and his students found that they could get an accurate picture of the chemical processes involved and draw the relevant conclusions by analyzing just two percent or fewer of the unique configurations of surface interactions. They developed an algorithm reflecting this insight, which they described in a study published in Chemical Science<\/em><\/a>.<\/p>\n\n\n\n

In the study, the authors used the algorithm to, for the first time, analyze the intricacies of a defective metal surface and how it affects the carbon monoxide oxidation reaction, which can, in turn, aid in understanding the energy losses in an alcohol fuel cell. <\/p>\n\n\n\n

Deshpande says the algorithm they developed supercharges density functional theory, a computational quantum mechanical modeling method that he calls the \u201cworkhorse\u201d for the past several decades for studying the structure of materials.<\/p>\n\n\n\n

\u201cThis new method becomes the building ground to incorporate machine learning and artificial intelligence,\u201d says Deshpande. <\/p>\n\n\n\n

\u201cWe want to take this to more difficult and challenging applications, like understanding the electrode-electrolyte interference in batteries, the solvent-surface interactions for catalysis, and multi-component materials such as alloys.\u201d<\/p>\n","protected":false},"excerpt":{"rendered":"

Scientists and engineers study the atomic interactions that happen on the surface of materials to develop more energy-efficient batteries, capacitors, and other devices.<\/p>\n","protected":false},"author":2,"featured_media":26659,"comment_status":"open","ping_status":"open","sticky":false,"template":"","format":"standard","meta":{"footnotes":""},"categories":[122,17],"tags":[],"class_list":["post-26658","post","type-post","status-publish","format-standard","has-post-thumbnail","hentry","category-chemistry","category-research"],"featured_image_urls":{"full":["https:\/\/www.revoscience.com\/en\/wp-content\/uploads\/2025\/06\/fea-atomic-chemical-structures.webp",1920,1152,false],"thumbnail":["https:\/\/www.revoscience.com\/en\/wp-content\/uploads\/2025\/06\/fea-atomic-chemical-structures-200x200.webp",200,200,true],"medium":["https:\/\/www.revoscience.com\/en\/wp-content\/uploads\/2025\/06\/fea-atomic-chemical-structures-675x405.webp",675,405,true],"medium_large":["https:\/\/www.revoscience.com\/en\/wp-content\/uploads\/2025\/06\/fea-atomic-chemical-structures-768x461.webp",750,450,true],"large":["https:\/\/www.revoscience.com\/en\/wp-content\/uploads\/2025\/06\/fea-atomic-chemical-structures-1100x660.webp",750,450,true],"1536x1536":["https:\/\/www.revoscience.com\/en\/wp-content\/uploads\/2025\/06\/fea-atomic-chemical-structures-1536x922.webp",1536,922,true],"2048x2048":["https:\/\/www.revoscience.com\/en\/wp-content\/uploads\/2025\/06\/fea-atomic-chemical-structures.webp",1920,1152,false],"ultp_layout_landscape_large":["https:\/\/www.revoscience.com\/en\/wp-content\/uploads\/2025\/06\/fea-atomic-chemical-structures-1200x800.webp",1200,800,true],"ultp_layout_landscape":["https:\/\/www.revoscience.com\/en\/wp-content\/uploads\/2025\/06\/fea-atomic-chemical-structures-870x570.webp",870,570,true],"ultp_layout_portrait":["https:\/\/www.revoscience.com\/en\/wp-content\/uploads\/2025\/06\/fea-atomic-chemical-structures-600x900.webp",600,900,true],"ultp_layout_square":["https:\/\/www.revoscience.com\/en\/wp-content\/uploads\/2025\/06\/fea-atomic-chemical-structures-600x600.webp",600,600,true],"newspaper-x-single-post":["https:\/\/www.revoscience.com\/en\/wp-content\/uploads\/2025\/06\/fea-atomic-chemical-structures-760x490.webp",760,490,true],"newspaper-x-recent-post-big":["https:\/\/www.revoscience.com\/en\/wp-content\/uploads\/2025\/06\/fea-atomic-chemical-structures-550x360.webp",550,360,true],"newspaper-x-recent-post-list-image":["https:\/\/www.revoscience.com\/en\/wp-content\/uploads\/2025\/06\/fea-atomic-chemical-structures-95x65.webp",95,65,true],"web-stories-poster-portrait":["https:\/\/www.revoscience.com\/en\/wp-content\/uploads\/2025\/06\/fea-atomic-chemical-structures-640x853.webp",640,853,true],"web-stories-publisher-logo":["https:\/\/www.revoscience.com\/en\/wp-content\/uploads\/2025\/06\/fea-atomic-chemical-structures-96x96.webp",96,96,true],"web-stories-thumbnail":["https:\/\/www.revoscience.com\/en\/wp-content\/uploads\/2025\/06\/fea-atomic-chemical-structures-150x90.webp",150,90,true]},"author_info":{"info":["RevoScience"]},"category_info":"Chemistry<\/a> Research<\/a>","tag_info":"Research","comment_count":"0","_links":{"self":[{"href":"https:\/\/www.revoscience.com\/en\/wp-json\/wp\/v2\/posts\/26658","targetHints":{"allow":["GET"]}}],"collection":[{"href":"https:\/\/www.revoscience.com\/en\/wp-json\/wp\/v2\/posts"}],"about":[{"href":"https:\/\/www.revoscience.com\/en\/wp-json\/wp\/v2\/types\/post"}],"author":[{"embeddable":true,"href":"https:\/\/www.revoscience.com\/en\/wp-json\/wp\/v2\/users\/2"}],"replies":[{"embeddable":true,"href":"https:\/\/www.revoscience.com\/en\/wp-json\/wp\/v2\/comments?post=26658"}],"version-history":[{"count":1,"href":"https:\/\/www.revoscience.com\/en\/wp-json\/wp\/v2\/posts\/26658\/revisions"}],"predecessor-version":[{"id":26660,"href":"https:\/\/www.revoscience.com\/en\/wp-json\/wp\/v2\/posts\/26658\/revisions\/26660"}],"wp:featuredmedia":[{"embeddable":true,"href":"https:\/\/www.revoscience.com\/en\/wp-json\/wp\/v2\/media\/26659"}],"wp:attachment":[{"href":"https:\/\/www.revoscience.com\/en\/wp-json\/wp\/v2\/media?parent=26658"}],"wp:term":[{"taxonomy":"category","embeddable":true,"href":"https:\/\/www.revoscience.com\/en\/wp-json\/wp\/v2\/categories?post=26658"},{"taxonomy":"post_tag","embeddable":true,"href":"https:\/\/www.revoscience.com\/en\/wp-json\/wp\/v2\/tags?post=26658"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}