Fullerene Negative Ions: Formation and Catalysis

Abstract

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 C44ˉ to C136ˉ 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 C60ˉ optimal for both water and peroxide synthesis, C100ˉ increases the energy barrier the most, and C136ˉ the most effective catalyst in both water synthesis and oxidation to H2O2.

Electronic structure and dynamics of confined atoms

“…Before concluding, it should be mentioned that a number of other research directions are also being pursued in the field of confined atoms; research on the structure of confined negative ions and photodetachment [152][153][154][155], Wigner time delay in confined anion photodetachment [156], spin-polarization of photoelectrons upon photodetachment from the fullerene shell of a fullerene anion [157,158] and photoionization studies of endohedral anions [159], to list a few in these promising areas of investigations.…”

The Physical Chemistry and Chemical Physics (PCCP) Section of the International Journal of Molecular Sciences in Its Publications: The First 300 Thematic Articles in the First 3 Years

“…Within the framework of this direction, only 11 articles have been published [ 224 , 225 , 226 , 227 , 228 , 229 , 230 , 231 , 232 , 233 , 234 ], among which there is 1 review. In terms of its subject matter, this direction, to some extent, intersects with both Thematic Area 5 and Thematic Area 6, since ions and radicals are among the objects of Thematic Area 5, and the structure and reactivity of these compounds, obtained as a result of theoretical research (carried out, as a rule, by quantum–chemical methods), are among the objects of Thematic Area 6.…”

Doubly-Charged Negative Ions as Novel Tunable Catalysts: Graphene and Fullerene Molecules Versus Atomic Metals

“…The Royal Society of Chemistry published the themed collection “Single Atoms as Catalysts” [ 22 ] to celebrate the International Year of the Periodic Table. Naturally, this has been followed by the investigation of single fullerene negative ions as catalysts [ 23 ]. Their effectiveness has been demonstrated in the catalysis of water oxidation into peroxide and in water synthesis from H 2 and O 2 using the fullerene anions from C 44 − to C 136 − .…”