Fullerene Negative Ions: Formation and Catalysis

Felfli, Zineb; Suggs, Kelvin; Nicholas, Nantambu; Msezane, Alfred Z.

doi:10.3390/ijms21093159

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Fullerene Negative Ions: Formation and Catalysis

Felfli, Zineb·Suggs, Kelvin·Nicholas, Nantambu·Msezane, Alfred Z.

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Abstract

We first explore negative-ion formation in fullerenes C 44 to C 136 through low-energy electron elastic scattering total cross sections calculations using our Regge-pole methodology. Then, the formed negative ions C 44 – to C 136 – are used to investigate the catalysis of water oxidation to peroxide and water synthesis from H 2 and O 2 . 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 C 60 – optimal for both water and peroxide synthesis, C 100 – increases the energy barrier the most, and C 136 – the most effective catalyst in both water synthesis and oxidation to H 2 O 2 .

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37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY 59 BASIC BIOLOGICAL SCIENCES Biochemistry & Molecular Biology Chemistry anionic catalysis electron cross sections fullerene anions polarization interaction water oxidation

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Felfli, Zineb, Suggs, Kelvin, Nicholas, Nantambu, Msezane, Alfred Z.. 2020-04-30. Fullerene Negative Ions: Formation and Catalysis. https://doi.org/10.3390/ijms21093159

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