{"id":962,"date":"2025-09-01T16:32:31","date_gmt":"2025-09-01T08:32:31","guid":{"rendered":"https:\/\/www.huanggroup.asia\/?p=962"},"modified":"2025-09-01T16:32:34","modified_gmt":"2025-09-01T08:32:34","slug":"computational-design-of-promising-2d-electrode-materials-for-li-ion-and-li-s-battery-applications","status":"publish","type":"post","link":"https:\/\/www.huanggroup.asia\/?p=962","title":{"rendered":"Computational design of promising 2D electrode materials for Li-ion and Li\u2013S battery applications"},"content":{"rendered":"\n<p class=\"wp-block-paragraph\">Lithium-ion batteries (LIBs) and lithium-sulfur (Li\u2013S) batteries are two types of energy storage systems with significance in both scientific research and commercialization. Nevertheless, the rational design of electrode materials for overcoming the bottlenecks of LIBs and Li\u2013S batteries (such as low diffusion rates in LIBs and low sulfur utilization in Li\u2013S batteries) remain the greatest challenge, while two-dimensional (2D) electrodes materials provide a solution because of their unique structural and electrochemical properties. In this article, from the perspective of ab-initio simulations, we review the design of 2D electrode materials for LIBs and Li\u2013S batteries. We first propose the theoretical design principles for 2D electrodes, including stability, electronic properties, capacity, and ion diffusion descriptors. Next, classified examples of promising 2D electrodes designed by theoretical simulations are given, covering graphene, phosphorene, MXene, transition metal sulfides, and so on. Finally, common challenges and a future perspective are provided. This review paves the way for rational design of 2D electrode materials for LIBs and Li\u2013S battery applications and may provide a guide for future experiments.<\/p>\n","protected":false},"excerpt":{"rendered":"<p>Ke Fan; Yuen Hong Tsang; Haitao Huang*<\/p>\n","protected":false},"author":1,"featured_media":963,"comment_status":"open","ping_status":"open","sticky":false,"template":"","format":"standard","meta":{"footnotes":""},"categories":[7],"tags":[17],"class_list":["post-962","post","type-post","status-publish","format-standard","has-post-thumbnail","hentry","category-news","tag-17"],"_links":{"self":[{"href":"https:\/\/www.huanggroup.asia\/index.php?rest_route=\/wp\/v2\/posts\/962","targetHints":{"allow":["GET"]}}],"collection":[{"href":"https:\/\/www.huanggroup.asia\/index.php?rest_route=\/wp\/v2\/posts"}],"about":[{"href":"https:\/\/www.huanggroup.asia\/index.php?rest_route=\/wp\/v2\/types\/post"}],"author":[{"embeddable":true,"href":"https:\/\/www.huanggroup.asia\/index.php?rest_route=\/wp\/v2\/users\/1"}],"replies":[{"embeddable":true,"href":"https:\/\/www.huanggroup.asia\/index.php?rest_route=%2Fwp%2Fv2%2Fcomments&post=962"}],"version-history":[{"count":1,"href":"https:\/\/www.huanggroup.asia\/index.php?rest_route=\/wp\/v2\/posts\/962\/revisions"}],"predecessor-version":[{"id":964,"href":"https:\/\/www.huanggroup.asia\/index.php?rest_route=\/wp\/v2\/posts\/962\/revisions\/964"}],"wp:featuredmedia":[{"embeddable":true,"href":"https:\/\/www.huanggroup.asia\/index.php?rest_route=\/wp\/v2\/media\/963"}],"wp:attachment":[{"href":"https:\/\/www.huanggroup.asia\/index.php?rest_route=%2Fwp%2Fv2%2Fmedia&parent=962"}],"wp:term":[{"taxonomy":"category","embeddable":true,"href":"https:\/\/www.huanggroup.asia\/index.php?rest_route=%2Fwp%2Fv2%2Fcategories&post=962"},{"taxonomy":"post_tag","embeddable":true,"href":"https:\/\/www.huanggroup.asia\/index.php?rest_route=%2Fwp%2Fv2%2Ftags&post=962"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}