{"id":{"repo_id":"buffalo","oai_identifier":"oai:ubir.buffalo.edu:10477/80012"},"canonical_url":"https://search.dev.ndltd.org/etd/buffalo/oai:ubir.buffalo.edu:10477/80012","repository":{"repo_id":"buffalo","name":"Buffalo","base_url":"https://ubir.buffalo.edu/oai/request"},"display":{"title":"Computational Modeling of Carboxylic-Based Organic Molecules for Li-Ion Battery Anode Materials","abstract":"M.S.","abstract_html":"M.S.","abstract_has_math":false,"creators":["Mukherjee, Krishnendu; 0000-0002-7727-1461"],"institution":"State University of New York at Buffalo","degree_name":null,"degree_level":null,"degree_discipline":null,"degree_department":null,"school":null,"contributors":["Hachmann, Johannes","Chemical and Biological Engineering"],"advisors":[],"committee_chairs":[],"committee_members":[],"year":2019,"date_issued":"2019-07-30T15:11:50Z","date_published":"2019-07-30T15:11:50Z","updated_at":"2026-07-27T19:05:23Z","subjects":["chemical engineering","energy","computational chemistry"],"languages":["eng"],"rights":["Users of works found in University at Buffalo Institutional Repository (UBIR) are responsible for identifying and contacting the copyright owner for permission to reuse. University at Buffalo Libraries do not manage rights for copyright-protected works and cannot assist with permissions.","Copyright retained by author."],"rights_urls":[],"identifier_entries":[]},"links":{"outbound_url":"http://hdl.handle.net/10477/80012","outbound_label":"Handle","outbound_source":"dc:identifier"},"metadata_groups":[{"id":"people","label":"People","entries":[{"key":"dc:contributor","label":"Contributor","values":["Hachmann, Johannes","Chemical and Biological Engineering"]},{"key":"dc:creator","label":"Author","values":["Mukherjee, Krishnendu; 0000-0002-7727-1461"]}]},{"id":"academic_context","label":"Academic Context","entries":[{"key":"dc:date","label":"Dc Date","values":["2019-07-30T15:11:50Z","2019","2019-05-17 17:31:29"]},{"key":"dc:publisher","label":"Institution","values":["State University of New York at Buffalo"]},{"key":"dc:type","label":"Dc Type","values":["Text","Thesis"]}]},{"id":"subjects_keywords","label":"Subjects and Keywords","entries":[{"key":"dc:subject","label":"Dc Subject","values":["chemical engineering","energy","computational chemistry"]}]},{"id":"language_rights","label":"Language and Rights","entries":[{"key":"dc:language","label":"Dc Language","values":["eng"]},{"key":"dc:rights","label":"Dc Rights","values":["Users of works found in University at Buffalo Institutional Repository (UBIR) are responsible for identifying and contacting the copyright owner for permission to reuse. University at Buffalo Libraries do not manage rights for copyright-protected works and cannot assist with permissions.","Copyright retained by author."]}]},{"id":"identifiers","label":"Identifiers","entries":[{"key":"dc:identifier","label":"Identifier","values":["http://hdl.handle.net/10477/80012"]}]},{"id":"additional","label":"Additional Metadata","entries":[{"key":"dc:description","label":"Description","values":["M.S.","As clean-energy driven electric vehicles, devices, and other renewabletechnologies are progressing towards full-scale commercializationthere exists some impediments in the efficacy of energy storage technology. This need to be addressed for them to become more attractiveand replace conventional energy sources. In this regard, Li-ion batterywith organic anode materials can play a vital role, since theyare cheap to produce, easy to tailor with desirable functional groups,and have seen shown wide acceptance as an electrode material in the past. In this present work, we look at carboxylic group-based 1,4,5,8Naphthalenetetracarboxylic Anhydride (NTCDA) as an anode material. Recent experiments found NTCDA to have a specific charge capacity of 1800 mAg/h, with steady performance over a large number of charge/discharge cycles. Our methodology involves placing Li ions and atoms on a pre-optimized NTCDA geometry, where the location of each Li species is chosen based on a potential energy surface study of NTCDA. We carried out the process for 1-24 Li atoms, and 1-5 Li ions, by generating 100 conformers of each NTCDA and Li/Li+ configuration. We conducted DFT calculations employing PBE0 methodand def2-SVP basis set along with dispersion correction, to find the absorption energy and natural population analysis data of the most stable conformer. We repeated such geometry optimization calculations for the 5 most stable conformers with TZVP basis sets. Afterwards, we scanned the trends of binding energy and visualized the least-energy structures to find the number of Li ions and atoms that can attach to the NTCDA surface. We also calculated Fukui indicator for NTCDA, which revealed the number of covalent bond-forming sites. We thus predicted the charge capacity of a NTCDA-based anode based on the total number of Li ions shuttling between the two electrodes, and compared with experimental data."]},{"key":"dc:format","label":"Dc Format","values":["application/pdf"]},{"key":"dc:title","label":"Title","values":["Computational Modeling of Carboxylic-Based Organic Molecules for Li-Ion Battery Anode Materials"]}]}],"canonical_facts":{"dc:contributor":["Hachmann, Johannes","Chemical and Biological Engineering"],"dc:creator":["Mukherjee, Krishnendu; 0000-0002-7727-1461"],"dc:date":["2019-07-30T15:11:50Z","2019","2019-05-17 17:31:29"],"dc:description":["M.S.","As clean-energy driven electric vehicles, devices, and other renewabletechnologies are progressing towards full-scale commercializationthere exists some impediments in the efficacy of energy storage technology. This need to be addressed for them to become more attractiveand replace conventional energy sources. In this regard, Li-ion batterywith organic anode materials can play a vital role, since theyare cheap to produce, easy to tailor with desirable functional groups,and have seen shown wide acceptance as an electrode material in the past. In this present work, we look at carboxylic group-based 1,4,5,8Naphthalenetetracarboxylic Anhydride (NTCDA) as an anode material. Recent experiments found NTCDA to have a specific charge capacity of 1800 mAg/h, with steady performance over a large number of charge/discharge cycles. Our methodology involves placing Li ions and atoms on a pre-optimized NTCDA geometry, where the location of each Li species is chosen based on a potential energy surface study of NTCDA. We carried out the process for 1-24 Li atoms, and 1-5 Li ions, by generating 100 conformers of each NTCDA and Li/Li+ configuration. We conducted DFT calculations employing PBE0 methodand def2-SVP basis set along with dispersion correction, to find the absorption energy and natural population analysis data of the most stable conformer. We repeated such geometry optimization calculations for the 5 most stable conformers with TZVP basis sets. Afterwards, we scanned the trends of binding energy and visualized the least-energy structures to find the number of Li ions and atoms that can attach to the NTCDA surface. We also calculated Fukui indicator for NTCDA, which revealed the number of covalent bond-forming sites. We thus predicted the charge capacity of a NTCDA-based anode based on the total number of Li ions shuttling between the two electrodes, and compared with experimental data."],"dc:format":["application/pdf"],"dc:identifier":["http://hdl.handle.net/10477/80012"],"dc:language":["eng"],"dc:publisher":["State University of New York at Buffalo"],"dc:rights":["Users of works found in University at Buffalo Institutional Repository (UBIR) are responsible for identifying and contacting the copyright owner for permission to reuse. University at Buffalo Libraries do not manage rights for copyright-protected works and cannot assist with permissions.","Copyright retained by author."],"dc:subject":["chemical engineering","energy","computational chemistry"],"dc:title":["Computational Modeling of Carboxylic-Based Organic Molecules for Li-Ion Battery Anode Materials"],"dc:type":["Text","Thesis"]},"updated_at":"2026-07-27T19:05:23Z"}