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Fullerene Negative Ions: Formation and Catalysis
Version 1
: Received: 26 February 2020 / Approved: 28 February 2020 / Online: 28 February 2020 (11:46:47 CET)
A peer-reviewed article of this Preprint also exists.
Felfli, Z.; Suggs, K.; Nicholas, N.; Msezane, A.Z. Fullerene Negative Ions: Formation and Catalysis. Int. J. Mol. Sci. 2020, 21, 3159. Felfli, Z.; Suggs, K.; Nicholas, N.; Msezane, A.Z. Fullerene Negative Ions: Formation and Catalysis. Int. J. Mol. Sci. 2020, 21, 3159.
Abstract
We first explore negative-ion formation in fullerenes C44, C60, C70, C98, C112, C120, C132 and C136 through low-energy electron elastic scattering total cross sections calculations using our Regge-pole methodology. Water oxidation to peroxide and water synthesis from H2 and O2 are then investigated using the anionic catalysts C44ˉ to C136ˉ. The fundamental mechanism underlying negative-ion catalysis involves hydrogen bond strength-weakening in the transition state. DFT transition state calculations found C60ˉ numerically stable 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.
Keywords
Fullerene anions; electron cross sections; polarization interaction; water oxidation; anionic catalysis
Subject
Physical Sciences, Atomic and Molecular Physics
Copyright: This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
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