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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 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.

SUBMITTER: Felfli Z

PROVIDER: S-EPMC7247440 | biostudies-literature | 2020 Apr

REPOSITORIES: biostudies-literature

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Fullerene Negative Ions: Formation and Catalysis.

Felfli Zineb Z Suggs Kelvin K Nicholas Nantambu N Msezane Alfred Z AZ

International journal of molecular sciences 20200430 9

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 b ...[more]

PMID: 32365766

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