Lithium-ion distribution and motion in two-dimensional covalent organic frameworks: the example of TAPB-PDA COF
Hanyin Zhang, Haoyuan Li
Abstract
Efficient molecular dynamics simulations with electronic continuum correction show that ion clusters form inside covalent organic frameworks, resulting in noncontinuous pathways detrimental to Li + transport.
Topics & Concepts
Covalent bondMaterials scienceCovalent organic frameworkIonLithium (medication)Chemical physicsMolecular dynamicsComputational chemistryNanotechnologyOrganic chemistryPhysicsChemistryEndocrinologyMedicineCovalent Organic Framework ApplicationsMetal-Organic Frameworks: Synthesis and ApplicationsAdvanced NMR Techniques and Applications