Fullerene Negative Ions: Formation and Catalysis

We first explore negative-ion formation in fullerenes C₄₄ to C₁₃₆ through low-energy electron elastic scattering total cross sections calculations using our Regge-pole methodology. Then, the formed negative ions C₄₄- to C₁₃₆- are used to investigate the catalysis of water oxidation to peroxide and water synthesis from H₂ and O₂. The exploited fundamental mechanism underlying negative-ion catalysis involves hydrogen bond strength-weakening/breaking in the transition state. Density Functional Theory transition state calculations found C₆₀- optimal for both water and peroxide synthesis, C₁₀₀- increases the energy barrier the most, and C₁₃₆- the most effective catalyst in both water synthesis and oxidation to H₂O₂.