Synergistic exploration of nitrogen and cobalt-doped carbon cathodes for enhanced lithium-air batteries

This study presents a comprehensive investigation into the synergistic enhancement of lithium-air battery cathodes through a combined computational and experimental approach. Employing advanced nanostructure techniques and Monte Carlo simulations, we delve into the adsorption behavior of lithium oxide (Li2O) on carbon surfaces doped with nitrogen and cobalt. The Adsorption Locator software, coupled with the COMPASS II force field, refines our understanding of energetically favorable configurations, crucial for deciphering the catalytic capabilities of cathode substrates. On the experimental front, MOF-5, ZIF-8, Co-MOF-5, and ZIF-67 materials undergo synthesis and thermal annealing, resulting in carbonized counterparts (MG, NC, CG, and CNC). Structural, elemental, and thermal analyses, including SEM imaging, TGA, XRD, and XPS, affirm successful nitrogen and cobalt incorporation, aligning with simulation predictions. The integration of computational and experimental findings not only validates the enhanced adsorption and improved electronic properties of doped carbon substrates but also provides insights into their practical implications through galvanostatic performance analysis. This collaborative approach establishes a robust cross-verification mechanism, advancing our understanding and paving the way for the development of high-performance lithium-air batteries.