Computational study on the catalytic cycle for reduction of NO to N2 catalyzed by a ruthenium–substituted Keggin-type polyoxometalate
Sign Up to like & getrecommendations! Published in 2018 at "Computational and Theoretical Chemistry"
DOI: 10.1016/j.comptc.2018.08.004
Abstract: Abstract Reaction mechanism corresponding to reduction of NO to N2 by hydroxylammonium chloride (NH2OH⋅HCl) catalyzed by a ruthenium–substituted Keggin-type polyoxometalates (POMs) has been studied by using density functional theory (DFT) method with the M06L functional.… read more here.
Keywords: reduction; catalyzed ruthenium; ruthenium substituted; keggin type ... See more keywords
Understanding the Regioselectivity of Aromatic Hydroxylation over Divanadium-Substituted γ-Keggin Polyoxotungstate
Sign Up to like & getrecommendations! Published in 2017 at "ACS Catalysis"
DOI: 10.1021/acscatal.7b02694
Abstract: The aromatic hydroxylation of pseudocumene (PC) with aqueous hydrogen peroxide catalyzed by the divanadium-substituted γ-Keggin polyoxotungstate TBA4[γ-PW10O38V2(μ-O)(μ-OH)] (TBA-1H, TBA = tetrabutylammonium) has been studied using kinetic modeling and DFT calculations. This reaction features high chemoselectivity… read more here.
Keywords: keggin polyoxotungstate; divanadium substituted; aromatic hydroxylation; regioselectivity ... See more keywords