Unraveling Catalytic Mechanisms for CO Oxidation on Boron-Doped Fullerene: A Computational Study
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DOI: 10.1021/acsomega.0c04532
Abstract: By means of spin-polarized density functional theory (DFT) computations, we unravel the reaction mechanisms of catalytic CO oxidation on B-doped fullerene. It is shown that O2 species favors to be chemically adsorbed via side-on configuration… read more here.
Keywords: adsorption; oxidation; boron doped; unraveling catalytic ... See more keywords