{"id":8874,"date":"2025-11-06T15:44:50","date_gmt":"2025-11-06T07:44:50","guid":{"rendered":"https:\/\/www.akademisains.gov.my\/asmsj\/?post_type=article&#038;p=8874"},"modified":"2025-11-06T15:47:15","modified_gmt":"2025-11-06T07:47:15","slug":"study-of-ti-and-cr-co-doping-for-improved-performance-of-lithium-rich-li-ruo-cathode-a-dftu-quantum-mechanical-study","status":"publish","type":"article","link":"https:\/\/www.akademisains.gov.my\/asmsj\/article\/study-of-ti-and-cr-co-doping-for-improved-performance-of-lithium-rich-li-ruo-cathode-a-dftu-quantum-mechanical-study\/","title":{"rendered":"Study of Ti and Cr Co-doping for Improved Performance of Lithium Rich Li2RuO3 Cathode: A DFT+U Quantum Mechanical Study"},"content":{"rendered":"<div class=\"wpb-content-wrapper\"><p>[vc_row][vc_column width=&#8221;4\/5&#8243; css=&#8221;.asmsj-main-column{padding-bottom:10px !important;}&#8221;][vc_row_inner equal_height=&#8221;yes&#8221; css=&#8221;.asmsj-inner-row{margin-bottom:10px !important;}&#8221;][vc_column_inner][vc_column_text css=&#8221;&#8221;]\t\t\r\n\t\t<div class=\"mdocs\">\r\n\t\t\t<div class=\"mdocs-wrap\"><\/div>\r\n\t\t\t<div class=\"mdocs-container\">\r\n\t\t\t\t<table class=\"table table-hover table-condensed\" id=\"mdocs-list-table\">\r\n\t\t\t\t\t<thead>\r\n\t\t\t\t\t\t<tr>\r\n\t\t\t\t\t\t\t<th class=\"mdocs-name\">Name<\/th>\r\n\t\t\t\t\t\t\t<th class=\"mdocs-downloads\">Downloads<\/th>\r\n\t\t\t\t\t\t\t<th class=\"mdocs-version\">Version<\/th>\r\n\t\t\t\t\t\t\t<th class=\"mdocs-author\">Owner<\/th>\r\n\t\t\t\t\t\t\t<th class=\"mdocs-modified\">Last Updated<\/th>\r\n\t\t\t\t\t\t\t<th class=\"mdocs-file-size\">File Size<\/th>\r\n\t\t\t\t\t\t<\/tr>\r\n\t\t\t\t\t<\/thead>\r\n\t\t\t\t\t<tbody>\r\n\t\t\t\t\t\t<tr class=\"mdocs-normal\">\r\n\t\t\t\t\t\t\t<td class=\"mdocs-name\">\r\n\t\t\t\t\t\t\t\t<div class=\"mdocs-btn-group btn-group\">\r\n\t\t\t\t\t\t\t\t\t<a class=\"mdocs-title-href\" href=\"https:\/\/www.akademisains.gov.my\/asmsj\/?sdm_process_download=1&#038;download_id=8872\" target=\"_blank\">\r\n\t\t\t\t\t\t\t\t\t\t<img decoding=\"async\" src=\"https:\/\/www.akademisains.gov.my\/asmsj\/wp-content\/plugins\/simple-download-monitor\/images\/pdf.png\" class=\"mdoc-file-type-icon\" alt=\"PDF\">\r\n\t\t\t\t\t\t\t\t\t\tStudy of Ti and Cr Co-doping for Improved Performance of Lithium Rich Li2RuO3 Cathode: A DFT+U Quantum Mechanical Study\t\t\t\t\t\t\t\t\t<\/a>\r\n\t\t\t\t\t\t\t\t<\/div>\r\n\t\t\t\t\t\t\t<\/td>\r\n\t\t\t\t\t\t\t<td class=\"mdocs-downloads\">\r\n\t\t\t\t\t\t\t\t<i class=\"fas fa-cloud-download-alt\" aria-hidden=\"true\" title=\"Downloads\"><\/i>\r\n\t\t\t\t\t\t\t\t<em style=\"color: #FF9140;\">322 <small>downloads<\/small><\/em>\r\n\t\t\t\t\t\t\t<\/td>\r\n\t\t\t\t\t\t\t<td class=\"mdocs-version\">\r\n\t\t\t\t\t\t\t\t<i class=\"fa fa-history\" aria-hidden=\"true\" title=\"Version\"><\/i>\r\n\t\t\t\t\t\t\t\t<em style=\"color: #0066FF;\">1.0<\/em>\r\n\t\t\t\t\t\t\t<\/td>\r\n\t\t\t\t\t\t\t<td class=\"mdocs-author\">\r\n\t\t\t\t\t\t\t\t<i class=\"fa fa-user\" aria-hidden=\"true\" title=\"Owner\"><\/i>\r\n\t\t\t\t\t\t\t\t<em style=\"color: #666;\">ikram<\/em>\r\n\t\t\t\t\t\t\t<\/td>\r\n\t\t\t\t\t\t\t<td class=\"mdocs-modified\">\r\n\t\t\t\t\t\t\t\t<i class=\"fa fa-calendar\" aria-hidden=\"true\" title=\"Last Modified\"><\/i>\r\n\t\t\t\t\t\t\t\t<em style=\"color: #990000;\">06-11-2025 15:46<\/em>\r\n\t\t\t\t\t\t\t<\/td>\r\n\t\t\t\t\t\t\t<td class=\"mdocs-file-size\">\r\n\t\t\t\t\t\t\t\t<i class=\"fa fa-database\" aria-hidden=\"true\" title=\"File Size\"><\/i>\r\n\t\t\t\t\t\t\t\t<em>600 KB<\/em>\r\n\t\t\t\t\t\t\t<\/td>\r\n\t\t\t\t\t\t<\/tr>\r\n\t\t\t\t\t<\/tbody>\r\n\t\t\t\t<\/table>\r\n\t\t\t<\/div>\r\n\t\t<\/div>\r\n\r\n\t\t<div class=\"vc_btn3-container vc_btn3-center vc_custom_1753429848041 vc_do_btn\">\r\n\t\t\t<a class=\"vc_general vc_btn3 vc_btn3-size-md vc_btn3-shape-square vc_btn3-style-flat vc_btn3-block vc_btn3-icon-left vc_btn3-color-grey\" \r\n\t\t\t   href=\"https:\/\/www.akademisains.gov.my\/asmsj\/?sdm_process_download=1&#038;download_id=8872\" target=\"_blank\">\r\n\t\t\t\t<i class=\"vc_btn3-icon \"><\/i> Download PDF\r\n\t\t\t<\/a>\r\n\t\t<\/div>\r\n\t\t\t\r\n    <div class=\"asmsj-article-header\">\r\n        <p>ASM Sc. J., 20(2), 2025<\/p>\r\n\t\t<p>Published on November 6, 2025<\/p>\r\n                    <p><a href=\"https:\/\/doi.org\/10.32802\/asmscj.2025.1521\" target=\"_blank\" rel=\"noopener\">https:\/\/doi.org\/10.32802\/asmscj.2025.1521<\/a><\/p>\r\n        \r\n                    <p><strong>Author: <\/strong>Bapanayya Chitikela, G. Giribabu, G. Srinu and R.P. Vijayalakshmi<\/p>\r\n        \r\n                    <p><strong>Abstract<\/strong><\/p>\r\n\t\t\t<p style=\"text-align:justify;\">Because of their high energy density and reversible capacity, lithium -rich layered oxides based on \r\n23\r\nRu, such as Li RuO\r\n2\r\n3  (LRO), are excellent candidates for use as cathodes in lithium -ion batteries. \r\nHowever, their commercial viability is limited due to poor structural stability, thermal instability, \r\nand voltage decay. Recent studied show that doping of Ti and Cr is a promising approach to resolve \r\nthe structural stability and voltage losses associated with LRO cathodes. In this paper, we report \r\nDFT+U quantum mechanical studies on the Ti and Cr co-doping of LRO to achieve excellent and \r\nstable battery performance. We also investigated the impact of Ti to Cr doping ratio on the LRO\r\nbattery cathode performance. Ti and Cr co-doped LRO cathodes exhibited superior performance \r\nover the pristine LRO in terms of structural, thermal and voltage stability. Over 1.7% increase in \r\nopen circuit voltage, \u2265 9.8% increase in bandgap, and 35.9% reduction in voltage drop is observed \r\nfor co-doped LRO cathodes compared to the pristine cathode. The results show that, among the \r\nvarious  stoichiometric  combinations  of  LRO  cathodes,  Li Ru0.5Ti0.375Cr0.125O\r\n2\r\n3   has  the  best \r\nperformance with a formation energy of -15.10 eV, open circuit voltage of 4.35V and band gap of 0.33 eV.<\/p>\r\n        \r\n                    <p><strong>Keywords:<\/strong>\r\n                DFT+U, Li RuO, Li-ion battery cathode, Ti and Cr co-doping            <\/p>\r\n            <\/div>\r\n\t\r\n\t\r\n\t\r\n\t<div class=\"asmsj-citation-box\">\r\n        <h3>How to Cite<\/h3>\r\n        <p id=\"citation-text\">\r\n            2025. Study of Ti and Cr Co-doping for Improved Performance of Lithium Rich Li2RuO3 Cathode: A DFT+U Quantum Mechanical Study. <em>ASM Science Journal<\/em>, 20(2), 1-9. <a href=\"https:\/\/doi.org\/10.32802\/asmscj.2025.1521\" target=\"_blank\" rel=\"noopener\">https:\/\/doi.org\/10.32802\/asmscj.2025.1521<\/a>        <\/p>\r\n\r\n        <div class=\"asmsj-actions\">\r\n            <select id=\"citation-format\">\r\n                <option value=\"apa\">APA<\/option>\r\n                <option value=\"mla\">MLA<\/option>\r\n                <option value=\"chicago\">Chicago<\/option>\r\n                <option value=\"harvard\">Harvard<\/option>\r\n                <option value=\"ieee\">IEEE<\/option>\r\n                <option value=\"vancouver\">Vancouver<\/option>\r\n            <\/select>\r\n\r\n            <button id=\"copy-citation\">Copy<\/button>\r\n            <div id=\"loading-spinner\" class=\"hidden\"><\/div>\r\n        <\/div>\r\n    <\/div>\r\n\r\n    <script>\r\n    jQuery(document).ready(function($) {\r\n        $('#citation-format').change(function() {\r\n            var format = $(this).val();\r\n            var postID = 8874;\r\n            \r\n            $('#loading-spinner').show(); \/\/ Show loading animation\r\n\r\n            $.post(asmsj_ajax.ajaxurl, {\r\n                action: 'generate_citation',\r\n                format: format,\r\n                post_id: postID\r\n            }, function(response) {\r\n                $('#citation-text').html(response);\r\n                $('#loading-spinner').hide(); \/\/ Hide loading animation\r\n            });\r\n        });\r\n\r\n        $('#copy-citation').click(function() {\r\n            var citation = $('#citation-text').text();\r\n            navigator.clipboard.writeText(citation).then(function() {\r\n                alert(\"Citation copied to clipboard!\");\r\n            });\r\n        });\r\n    });\r\n    <\/script>\r\n    [\/vc_column_text][\/vc_column_inner][\/vc_row_inner][\/vc_column][vc_column width=&#8221;1\/5&#8243;][vc_widget_sidebar sidebar_id=&#8221;sidebar-blog&#8221;][\/vc_column][\/vc_row]<\/p>\n<\/div>","protected":false},"excerpt":{"rendered":"<p>Bapanayya Chitikela, G. Giribabu, G. Srinu and R.P. Vijayalakshmi<br \/><a href='https:\/\/doi.org\/10.32802\/asmscj.2025.1521'>https:\/\/doi.org\/10.32802\/asmscj.2025.1521<\/a><\/p>\n","protected":false},"author":827,"featured_media":0,"menu_order":0,"comment_status":"open","ping_status":"open","template":"","format":"standard","meta":{"footnotes":""},"categories":[73],"tags":[3929,3927,3930,3928],"issuem_issue":[3806],"class_list":["post-8874","article","type-article","status-publish","format-standard","hentry","category-research-articles","tag-dftu","tag-li-ruo","tag-li-ion-battery-cathode","tag-ti-and-cr-co-doping","issuem_issue-asm-sc-j-vol-20-no-2-2025"],"jetpack_sharing_enabled":true,"_links":{"self":[{"href":"https:\/\/www.akademisains.gov.my\/asmsj\/wp-json\/wp\/v2\/article\/8874","targetHints":{"allow":["GET"]}}],"collection":[{"href":"https:\/\/www.akademisains.gov.my\/asmsj\/wp-json\/wp\/v2\/article"}],"about":[{"href":"https:\/\/www.akademisains.gov.my\/asmsj\/wp-json\/wp\/v2\/types\/article"}],"author":[{"embeddable":true,"href":"https:\/\/www.akademisains.gov.my\/asmsj\/wp-json\/wp\/v2\/users\/827"}],"replies":[{"embeddable":true,"href":"https:\/\/www.akademisains.gov.my\/asmsj\/wp-json\/wp\/v2\/comments?post=8874"}],"version-history":[{"count":4,"href":"https:\/\/www.akademisains.gov.my\/asmsj\/wp-json\/wp\/v2\/article\/8874\/revisions"}],"predecessor-version":[{"id":8878,"href":"https:\/\/www.akademisains.gov.my\/asmsj\/wp-json\/wp\/v2\/article\/8874\/revisions\/8878"}],"wp:attachment":[{"href":"https:\/\/www.akademisains.gov.my\/asmsj\/wp-json\/wp\/v2\/media?parent=8874"}],"wp:term":[{"taxonomy":"category","embeddable":true,"href":"https:\/\/www.akademisains.gov.my\/asmsj\/wp-json\/wp\/v2\/categories?post=8874"},{"taxonomy":"post_tag","embeddable":true,"href":"https:\/\/www.akademisains.gov.my\/asmsj\/wp-json\/wp\/v2\/tags?post=8874"},{"taxonomy":"issuem_issue","embeddable":true,"href":"https:\/\/www.akademisains.gov.my\/asmsj\/wp-json\/wp\/v2\/issuem_issue?post=8874"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}