On the role of oxidized graphene interfaces in lithium sulfur batteries: Thermodynamic and kinetic aspects using density functional theory
VÉLEZ, PATRICIO; ROJAS, MARÍA DEL CARMEN; VELASCO, JUAN; PARA, MARÍA LAURA; BARRACO, DANIEL; LEIVA, EZEQUIEL P.M.; LUQUE, GUILLERMINA L.
APPLIED SURFACE SCIENCE
ELSEVIER SCIENCE BV
Año: 2021 vol. 550
The interaction of polysulfides with oxidized graphene layers containing functional groups (hydroxyl, epoxy andcarboxyl groups) is analyzed using first-principles calculations, with the aim of using these structures to preventpolysulfide migration in lithium-sulfur batteries. An estimation of the residence time of the polysulfide on theoxidized surface is made based on transition state theory, with the finding that the studied oxidized graphenesurfaces are not good enough candidates to prevent polysulfide migration in lithium-sulfur batteries. Even avalue of 1.45 eV of the binding energy of the polysulfide to the surface is not enough to retain polysulfide for animportant residence time.