{"id":657422,"date":"2025-06-20T12:33:03","date_gmt":"2025-06-20T16:33:03","guid":{"rendered":"https:\/\/www.rochester.edu\/newscenter\/?p=657422"},"modified":"2025-06-20T12:33:03","modified_gmt":"2025-06-20T16:33:03","slug":"new-method-to-study-catalysts-could-lead-to-better-batteries-657422","status":"publish","type":"post","link":"https:\/\/www.rochester.edu\/newscenter\/new-method-to-study-catalysts-could-lead-to-better-batteries-657422\/","title":{"rendered":"New method to study catalysts could lead to better batteries"},"content":{"rendered":"<h2>A new algorithm opens the door for using artificial intelligence and machine learning to study the interactions that happen on the surface of materials.<\/h2>\n<p>Scientists and engineers study the atomic interactions that happen on the surface of materials to develop more energy efficient batteries, capacitors, and other devices. But accurately simulating these fundamental interactions requires immense computing power to fully capture the geometrical and chemical intricacies involved, and current methods are just scratching the surface.<\/p>\n<p>\u201cCurrently it\u2019s prohibitive and there\u2019s no supercomputer in the world that can do an analysis like that,\u201d says <a href=\"https:\/\/www.hajim.rochester.edu\/che\/people\/faculty\/deshpande-siddharth\/index.html\">Siddharth Deshpande<\/a>,\u00a0an assistant professor in the <a href=\"https:\/\/www.rochester.edu\/\">Ä¢¹½´«Ã½\u2019s<\/a> <a href=\"https:\/\/www.hajim.rochester.edu\/che\/index.html\">Department of Chemical Engineering<\/a>. \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<p>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 <a href=\"https:\/\/doi.org\/10.1039\/D5SC02117K\">study published in <em>Chemical Science<\/em><\/a>.<\/p>\n<p>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. 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<p>\u201cThis new method becomes the building ground to incorporate machine learning and artificial intelligence,\u201d says Deshpande. \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":"<p>A new algorithm opens the door for using artificial intelligence and machine learning to study the interactions that happen on the surface of materials.<\/p>\n","protected":false},"author":1242,"featured_media":657442,"comment_status":"closed","ping_status":"closed","sticky":false,"template":"","format":"standard","meta":{"_acf_changed":false,"footnotes":""},"categories":[116],"tags":[24292,18842,18632,18572,41782],"class_list":["post-657422","post","type-post","status-publish","format-standard","has-post-thumbnail","hentry","category-sci-tech","tag-artificial-intelligence","tag-department-of-chemical-and-sustainability-engineering","tag-hajim-school-of-engineering-and-applied-sciences","tag-research-finding","tag-siddharth-deshpande"],"acf":[],"yoast_head":"<!-- This site is optimized with the Yoast SEO plugin v27.5 - https:\/\/yoast.com\/product\/yoast-seo-wordpress\/ -->\n<title>New method to study catalysts could lead to better batteries<\/title>\n<meta name=\"robots\" content=\"index, follow, max-snippet:-1, max-image-preview:large, max-video-preview:-1\" \/>\n<link rel=\"canonical\" href=\"https:\/\/www.rochester.edu\/newscenter\/new-method-to-study-catalysts-could-lead-to-better-batteries-657422\/\" \/>\n<meta property=\"og:locale\" content=\"en_US\" \/>\n<meta property=\"og:type\" content=\"article\" \/>\n<meta property=\"og:title\" content=\"New method to study catalysts could lead to better batteries\" \/>\n<meta property=\"og:description\" content=\"A new algorithm opens the door for using artificial intelligence and machine learning to study the interactions that happen on the surface of materials.\" \/>\n<meta property=\"og:url\" content=\"https:\/\/www.rochester.edu\/newscenter\/new-method-to-study-catalysts-could-lead-to-better-batteries-657422\/\" \/>\n<meta property=\"og:site_name\" content=\"News Center\" \/>\n<meta property=\"article:published_time\" content=\"2025-06-20T16:33:03+00:00\" \/>\n<meta property=\"og:image\" content=\"https:\/\/www.rochester.edu\/newscenter\/wp-content\/uploads\/2025\/06\/fea-atomic-chemical-structures-1200x630.jpg\" \/>\n\t<meta property=\"og:image:width\" content=\"1200\" \/>\n\t<meta property=\"og:image:height\" content=\"630\" \/>\n\t<meta property=\"og:image:type\" content=\"image\/jpeg\" \/>\n<meta name=\"author\" content=\"Luke Auburn\" \/>\n<meta name=\"twitter:card\" content=\"summary_large_image\" \/>\n<meta name=\"twitter:label1\" content=\"Written by\" \/>\n\t<meta name=\"twitter:data1\" content=\"Luke Auburn\" \/>\n\t<meta name=\"twitter:label2\" content=\"Est. reading time\" \/>\n\t<meta name=\"twitter:data2\" content=\"2 minutes\" \/>\n<script type=\"application\/ld+json\" class=\"yoast-schema-graph\">{\"@context\":\"https:\\\/\\\/schema.org\",\"@graph\":[{\"@type\":\"Article\",\"@id\":\"https:\\\/\\\/www.rochester.edu\\\/newscenter\\\/new-method-to-study-catalysts-could-lead-to-better-batteries-657422\\\/#article\",\"isPartOf\":{\"@id\":\"https:\\\/\\\/www.rochester.edu\\\/newscenter\\\/new-method-to-study-catalysts-could-lead-to-better-batteries-657422\\\/\"},\"author\":{\"name\":\"Luke Auburn\",\"@id\":\"https:\\\/\\\/www.rochester.edu\\\/newscenter\\\/#\\\/schema\\\/person\\\/e928dc2863b53a89ece6d40c7992a4e1\"},\"headline\":\"New method to study catalysts could lead to better batteries\",\"datePublished\":\"2025-06-20T16:33:03+00:00\",\"mainEntityOfPage\":{\"@id\":\"https:\\\/\\\/www.rochester.edu\\\/newscenter\\\/new-method-to-study-catalysts-could-lead-to-better-batteries-657422\\\/\"},\"wordCount\":334,\"image\":{\"@id\":\"https:\\\/\\\/www.rochester.edu\\\/newscenter\\\/new-method-to-study-catalysts-could-lead-to-better-batteries-657422\\\/#primaryimage\"},\"thumbnailUrl\":\"https:\\\/\\\/www.rochester.edu\\\/newscenter\\\/wp-content\\\/uploads\\\/2025\\\/06\\\/fea-atomic-chemical-structures.jpg\",\"keywords\":[\"artificial intelligence\",\"Department of Chemical and Sustainability Engineering\",\"Hajim School of Engineering and Applied Sciences\",\"research finding\",\"Siddharth Deshpande\"],\"articleSection\":[\"Science &amp; 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