Porous carbons, such as graphite and allotropes, are used as electrodes in lithium-ion batteries due to their high lithium conductivity, porosity, and durability with a large surface area. However, this can cause the formation of solid electrolyte interface (SEI) or lithium dendrites.
OSPC-1 is a sp3 hybridized porous carbon organically synthesized using a catalytic with CBr4 and Bis (TMS) acetylene. Currently, this is being considered a better alternative as an electrode for lithium-ion batteries as it has the capabilities to have a higher rate of lithium-ion conductivity, compared to commercially available porous carbons, with less potential to crack or deteriorate.
My project was focused on finding out which molecule in OSPC-1 is more energetically stable in terms of its formation (bromine or silicon) and its interaction with lithium through the discharging and charging phases of a battery (bromine, hydrogen or sp hybridized carbon); by using the software Gaussian to find the minimum optimized, termination and binding energy for OSPC-1 in these two scenarios. The results illustrate bromine in the OSPC-1 is the most energetically stable out of all the molecules while OSPC-1 is being formed and when it is interacting with lithium.