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.
Highlights
To celebrate the International Year of the Periodic Table, the Royal Society of Chemistry published the themed collection ‘Single Atoms as Active Catalysts’ [1]
In the formation of fullerene negative ions, it has been demonstrated for the first time that the ground state anionic binding energies (BEs) extracted from our Regge-pole calculated total cross sections (TCSs) for the C20 through C92 fullerenes matched excellently the measured electron affinities (EAs) [10,11,12,13,14,15,16,17]
In fullerene negative ion formation, it has been demonstrated for the first time that the ground state anionic BEs extracted from our Regge-pole calculated electron elastic scattering TCSs for the C20 through C92 fullerenes matched excellently the measured EAs of these fullerenes [18,19]
Summary
To celebrate the International Year of the Periodic Table, the Royal Society of Chemistry published the themed collection ‘Single Atoms as Active Catalysts’ [1]. This has motivated the present investigation of using single fullerene molecular anions as catalysts Toward this end, we first investigate the formation of negative ions in the fullerene molecules C44, C60, C70, C98, C112, C120, C132, and C136 through low-energy electron elastic scattering total cross sections (TCSs) calculations. In the formation of fullerene negative ions, it has been demonstrated for the first time that the ground state anionic binding energies (BEs) extracted from our Regge-pole calculated TCSs for the C20 through C92 fullerenes matched excellently the measured EAs [10,11,12,13,14,15,16,17] This provides a novel and general approach to the determination of reliable EAs for complex heavy systems.
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