Improving the Catalytic Activity of TiC in Li–O₂ Batteries through C Surface Modification: A First-Principle Study

Rechargeable lithium–oxygen (Li–O2) batteries are known for their ultrahigh theoretical energy density among chemical batteries. However, the low catalytic activity and poor stability of the cathode catalyst are the root issues limiting their practical applications. In this work, a design strategy to enhance the catalytic activity of the TiC material was devised by C surface modification. The carbon-coated core–shell TiC@C nanomaterial was designed, which combined the good electrical conductivity and low density of carbon materials with the excellent catalysis of TiC. The calculated catalytic activities of TiC (100) with and without C coating were compared by first-principles calculations, showing that the TiC (100)@C surface has a lower ORR/OER overpotential. The C layer enhances the conductivity of the TiC (100) surface significantly. This work fully demonstrates the synergistic catalysis of TiC material and C coating, which not only effectively accelerates the practical process by improving the charging and discharging kinetic rate of Li–O2 batteries but also provides an efficient catalyst design strategy for other energy-catalytic industries.