Lithium-oxygen charge transfer interaction: a deformation density analysis study

Articles in Press

Document Type : Research Paper

Authors

Department of Chemistry, School of basic sciences, Yasouj University, Yasouj, Iran

10.22104/hfe.2024.6650.1284

Abstract

Lithium and oxygen interaction plays a cornerstone role in lithium ion and lithium air batteries and lithium based technologies. In this way, oxidation and reduction of neutral and charged lithium is the key process in its application as power source and sustainable energies. Since both oxidation and reduction are based on charge transfer in molecular scale, they can be analyzed via electronic structure changes. Two types of fragmentations for charged complexes are suggested, in which the positive charge is located on either lithium or oxygen fragment. Deformation density analysis is a recently developed technique for identification of different types intermolecular interactions in the context of quantum chemical language. In this analysis, molecular orbitals of isolated fragments are employed to build non-interacting and antisymmetrized fragments and the corresponding density matrices to find deformation density matrix of each one. In the present work, two types of deformation density including kinetic energy pressure and relaxation analyses are accomplished for lithium and oxygen interaction at B3LYP/6-311+G* theoretical level. Electronic deformation orbitals responsible for charge transfer are identified with respect to their eigenvalues and results show how these two compete with each other in neutral and charged complexes with different fragmentations.

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Main Subjects

Hydrogen, Fuel Cell & Energy Storage

Articles in Press, Accepted Manuscript
Available Online from 16 April 2024

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