Working Paper Communication Version 1 This version is not peer-reviewed

Doubly-Charged Negative Ions of Triple-Hybrid Atomic-Metal, Super-benzene, Fullerene, and Nanotube as Novel Catalysts for Clean Air through SO2 Reduction by CO

Version 1 : Received: 9 June 2021 / Approved: 9 June 2021 / Online: 9 June 2021 (11:52:57 CEST)

How to cite: Suggs, K.; Msezane, A.Z. Doubly-Charged Negative Ions of Triple-Hybrid Atomic-Metal, Super-benzene, Fullerene, and Nanotube as Novel Catalysts for Clean Air through SO2 Reduction by CO. Preprints 2021, 2021060265 Suggs, K.; Msezane, A.Z. Doubly-Charged Negative Ions of Triple-Hybrid Atomic-Metal, Super-benzene, Fullerene, and Nanotube as Novel Catalysts for Clean Air through SO2 Reduction by CO. Preprints 2021, 2021060265

Abstract

Sulfur dioxide (SO2) reduction remains an area of global necessity further enhanced by the current international focus on pandemic diseases mitigation, elimination of air pollution, and promotion of renewable green energy. The dynamics of chemical bond-strength breaking and reformation in the transition state (TS) is a fundamental process in the reduction of SO2 by CO. Density Functional Theory (DFT) has been used to determine optimal TS reaction pathway via a novel triple-hybrid catalyst utilizing doubly-charged negative atomic V, Mn, and Au. The triple-hybrid catalyst is furthermore tailored to the subsequent minimization of each individual step of the 3-Step SO2 reduction by CO chemical reaction. Each optimized step 1, 2, and 3 is minimized with doubly-charged V, Mn, and Au, respectively, with TS barrier reductions ranging from 1.18 eV to 0.002 eV. Super-benzene, armchair (6, 6) single wall carbon nanotube, and fullerene TS reaction pathways have also been calculated to compare the nanoscale catalytic effectiveness with that of the atomic scale transition metals.

Subject Areas

Sulfur dioxide reduction; doubly-charged anions; triple-hybrid catalyst; super-benzene; fullerene; atomic metals; tunable catalysts; carbon nanotube

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