title: Systematic Molecular Design of Ketone Derivatives of Aromatic Molecules for Lithium-Ion Batteries: First-Principles DFT Modeling.
abstract: The thermodynamic and electrochemical redox properties for a set of ketone derivatives of phenalenyl and anthracene have been investigated to assess their potential application for positive electrode materials in rechargeable lithium-ion batteries. Using first-principles DFT, it was found that 1) the thermodynamic stabilities of ketone derivatives are strongly dependent on the distribution of the carbonyl groups and 2) the redox potential is increased when increasing the number of the incorporated carbonyl groups. The highest values are 3.93 V versus Li/Li+for the phenalenyl derivatives and 3.82 V versus Li/Li+for the anthracene derivatives. It is further highlighted that the redox potential of an organic molecule is also strongly correlated with its spin state in the thermodynamically stable form.
authors.affiliation: Computational NanoBio Technology Laboratory, School of Materials Science and Engineering, Georgia Institute of Technology, Atlanta, GA, 30332-0245, USA.|George W. Woodruff School of Mechanical Engineering, Georgia Institute of Technology, Atlanta, GA, 30332-0405, USA.
authors.forename: Jong Hoo
authors.initials: JH
authors.lastname: Park
authors.affiliation: George W. Woodruff School of Mechanical Engineering, Georgia Institute of Technology, Atlanta, GA, 30332-0405, USA.
authors.forename: Tianyuan
authors.initials: T
authors.lastname: Liu
authors.affiliation: Computational NanoBio Technology Laboratory, School of Materials Science and Engineering, Georgia Institute of Technology, Atlanta, GA, 30332-0245, USA.
authors.forename: Ki Chul
authors.initials: KC
authors.lastname: Kim
authors.affiliation: George W. Woodruff School of Mechanical Engineering, Georgia Institute of Technology, Atlanta, GA, 30332-0405, USA.|Institute for Electronics and Nanotechnology, Georgia Institute of Technology, Atlanta, GA, USA.
authors.forename: Seung Woo
authors.initials: SW
authors.lastname: Lee
authors.affiliation: Computational NanoBio Technology Laboratory, School of Materials Science and Engineering, Georgia Institute of Technology, Atlanta, GA, 30332-0245, USA.|Institute for Electronics and Nanotechnology, Georgia Institute of Technology, Atlanta, GA, USA.|Parker H. Petit Institute for Bioengineering and Bioscience, Georgia Institute of Technology, Atlanta, GA, USA.
authors.forename: Seung Soon
authors.initials: SS
authors.lastname: Jang
mesh_terms: D000873:Anthracenes / Q000737:chemistry; D011211:Electric Power Supplies; D004563:Electrochemistry; D004583:Electrons; D007659:Ketones / Q000737:chemistry*; D008094:Lithium / Q000737:chemistry*; D008958:Models, Molecular; D008968:Molecular Conformation; D011789:Quantum Theory; D013816:Thermodynamics
chemical_list: D000873:Anthracenes; D007659:Ketones; D008094:Lithium; C034020:anthracene
keywords: anthracene; density functional theory; lithium-ion batteries; materials design; phenalenyl