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- W2417535892 abstract "The nature of reduced Cr species on silica is still under debate. In this work, combined DFT and in situ UV–vis DRS investigations of reduction of chromia–silica catalyst have been done. Advanced periodic and cluster models of amorphous silica are applied to reproduce the heterogeneity of surface Cr species. Geometrical parameters, vibrational frequencies, excitation energies, and relative stabilities of Cr sites are determined. It is predicted that reduction of monomeric Cr(VI) species to Cr(IV) sites is highly exergonic, whereas deep reduction to Cr(II) is less thermodynamically favored. Dimeric Cr(VI) species can finally be reduced to Cr(III) or Cr(II). In situ UV–vis DRS studies indicate that Cr(VI) species are selectively converted to Cr(II) under CO in dry conditions, whereas reduction with dry H2 leads to formation of Cr(III) and Cr(II). For both reducing agents, the presence of water hampers deep reduction to Cr(II), which can be explained by reoxidation/hydrolysis processes." @default.
- W2417535892 created "2016-06-24" @default.
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- W2417535892 creator A5087866734 @default.
- W2417535892 date "2016-08-01" @default.
- W2417535892 modified "2023-10-18" @default.
- W2417535892 title "Reduction of chromia–silica catalysts: A molecular picture" @default.
- W2417535892 cites W1824347393 @default.
- W2417535892 cites W1936273355 @default.
- W2417535892 cites W195065915 @default.
- W2417535892 cites W1952716825 @default.
- W2417535892 cites W1967328769 @default.
- W2417535892 cites W1968202681 @default.
- W2417535892 cites W1973336827 @default.
- W2417535892 cites W1979544533 @default.
- W2417535892 cites W1980389231 @default.
- W2417535892 cites W1981364617 @default.
- W2417535892 cites W1981745707 @default.
- W2417535892 cites W1988091937 @default.
- W2417535892 cites W1996923858 @default.
- W2417535892 cites W1997238280 @default.
- W2417535892 cites W1997880125 @default.
- W2417535892 cites W1999519352 @default.
- W2417535892 cites W2004932635 @default.
- W2417535892 cites W2006800144 @default.
- W2417535892 cites W2007371970 @default.
- W2417535892 cites W2007395042 @default.
- W2417535892 cites W2011426169 @default.
- W2417535892 cites W2015215675 @default.
- W2417535892 cites W2023612164 @default.
- W2417535892 cites W2023716594 @default.
- W2417535892 cites W2026393133 @default.
- W2417535892 cites W2027855295 @default.
- W2417535892 cites W2031019468 @default.
- W2417535892 cites W2033963675 @default.
- W2417535892 cites W2036334030 @default.
- W2417535892 cites W2037259685 @default.
- W2417535892 cites W2037824694 @default.
- W2417535892 cites W2038060819 @default.
- W2417535892 cites W2038247741 @default.
- W2417535892 cites W2038665614 @default.
- W2417535892 cites W2039756128 @default.
- W2417535892 cites W2040127726 @default.
- W2417535892 cites W2040295688 @default.
- W2417535892 cites W2050936424 @default.
- W2417535892 cites W2053893686 @default.
- W2417535892 cites W2054094427 @default.
- W2417535892 cites W2055867494 @default.
- W2417535892 cites W2056544330 @default.
- W2417535892 cites W2060397197 @default.
- W2417535892 cites W2061063513 @default.
- W2417535892 cites W2067628439 @default.
- W2417535892 cites W2070049880 @default.
- W2417535892 cites W2078989798 @default.
- W2417535892 cites W2079105963 @default.
- W2417535892 cites W2081268133 @default.
- W2417535892 cites W2083222334 @default.
- W2417535892 cites W2090029671 @default.
- W2417535892 cites W2091403451 @default.
- W2417535892 cites W2091849890 @default.
- W2417535892 cites W2093231414 @default.
- W2417535892 cites W2093388084 @default.
- W2417535892 cites W2094415807 @default.
- W2417535892 cites W2101506409 @default.
- W2417535892 cites W2101683564 @default.
- W2417535892 cites W2107181021 @default.
- W2417535892 cites W2112850441 @default.
- W2417535892 cites W2116311154 @default.
- W2417535892 cites W2120472536 @default.
- W2417535892 cites W2128320516 @default.
- W2417535892 cites W2129668995 @default.
- W2417535892 cites W2135946817 @default.
- W2417535892 cites W2145400939 @default.
- W2417535892 cites W2145777423 @default.
- W2417535892 cites W2146375931 @default.
- W2417535892 cites W2158969946 @default.
- W2417535892 cites W2165040763 @default.
- W2417535892 cites W2170915476 @default.
- W2417535892 cites W2314900507 @default.
- W2417535892 cites W2316136868 @default.
- W2417535892 cites W2317493062 @default.
- W2417535892 cites W2318470376 @default.
- W2417535892 cites W2321852568 @default.
- W2417535892 cites W2322166186 @default.
- W2417535892 cites W2324568298 @default.
- W2417535892 cites W2510246041 @default.
- W2417535892 cites W3206606417 @default.
- W2417535892 cites W4211109461 @default.
- W2417535892 cites W4232303480 @default.
- W2417535892 cites W4251589632 @default.
- W2417535892 doi "https://doi.org/10.1016/j.jcat.2016.04.022" @default.
- W2417535892 hasPublicationYear "2016" @default.
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