{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2025,10,10]],"date-time":"2025-10-10T01:34:49Z","timestamp":1760060089010,"version":"build-2065373602"},"reference-count":90,"publisher":"MDPI AG","issue":"8","license":[{"start":{"date-parts":[[2025,8,1]],"date-time":"2025-08-01T00:00:00Z","timestamp":1754006400000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"DOI":"10.13039\/501100004681","name":"HEC Pakistan","doi-asserted-by":"publisher","award":["20-16279\/NRPU\/HEC\/2021-2020"],"award-info":[{"award-number":["20-16279\/NRPU\/HEC\/2021-2020"]}],"id":[{"id":"10.13039\/501100004681","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["Computation"],"abstract":"<jats:p>Recent research on the design and synthesis of new and upgraded materials for secondary batteries is growing to fulfill future energy demands around the globe. Herein, by using DFT calculations, the thermodynamic and electrochemical properties of Na\/Na+@C12 complexes and then halogens (X\u2212 = Br\u2212, Cl\u2212, and F\u2212) as counter anions are studied for the enhancement of Na-ion battery cell voltage and overall performance. Isolated C12 nanorings showed a lower cell voltage (\u22121.32 V), which was significantly increased after adsorption with halide anions as counter anions. Adsorption of halides increased the Gibbs free energy, which in turn resulted in higher cell voltage. Cell voltage increased with the increasing electronegativity of the halide anion. The Gibbs free energy of Br\u2212@C12 was \u221252.36 kcal\u00b7mol\u22121, corresponding to a desirable cell voltage of 2.27 V, making it suitable for use as an anode in sodium-ion batteries. The estimated cell voltage of these considered complexes ensures the effective use of these complexes in sodium-ion secondary batteries.<\/jats:p>","DOI":"10.3390\/computation13080180","type":"journal-article","created":{"date-parts":[[2025,8,4]],"date-time":"2025-08-04T09:41:17Z","timestamp":1754300477000},"page":"180","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":0,"title":["DFT-Guided Next-Generation Na-Ion Batteries Powered by Halogen-Tuned C12 Nanorings"],"prefix":"10.3390","volume":"13","author":[{"ORCID":"https:\/\/orcid.org\/0000-0003-3490-6065","authenticated-orcid":false,"given":"Riaz","family":"Muhammad","sequence":"first","affiliation":[{"name":"Department of Mechanical Engineering, College of Engineering, University of Bahrain, Sakhir 32038, Bahrain"}]},{"given":"Anam","family":"Gulzar","sequence":"additional","affiliation":[{"name":"Department of Chemistry, University of Management and Technology (UMT), C-11, Johar Town, Lahore 54782, Pakistan"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-8555-6822","authenticated-orcid":false,"given":"Naveen","family":"Kosar","sequence":"additional","affiliation":[{"name":"Department of Chemistry, University of Management and Technology (UMT), C-11, Johar Town, Lahore 54782, Pakistan"}]},{"given":"Tariq","family":"Mahmood","sequence":"additional","affiliation":[{"name":"Department of Chemistry, College of Science, University of Bahrain, Sakhir 32038, Bahrain"},{"name":"Department of Chemistry, COMSATS University Islamabad, Abbottabad Campus, Abbottabad 22060, Pakistan"}]}],"member":"1968","published-online":{"date-parts":[[2025,8,1]]},"reference":[{"key":"ref_1","first-page":"255","article-title":"A High-Performance Cathode for the next Generation of Solid-Oxide Fuel Cells","volume":"3","author":"Shao","year":"2010","journal-title":"Mater. 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