Fullerene Negative Ions: Formation and Catalysis

Int J Mol Sci. 2020 Apr 30;21(9):3159. doi: 10.3390/ijms21093159.


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.

Keywords: anionic catalysis; electron cross sections; fullerene anions; polarization interaction; water oxidation.

MeSH terms

  • Algorithms
  • Anions / chemistry*
  • Catalysis
  • Electrons
  • Fullerenes / chemistry*
  • Models, Chemical
  • Oxidation-Reduction
  • Water / chemistry


  • Anions
  • Fullerenes
  • Water