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- W2068751482 abstract "A rigorous characterization of a wealth of molecular species adsorbed at oxygen defects on ZnO(0001) is given. These defects represent the putative active sites in methanol synthesis from CO and H2. The oxidation state of the ZnO catalyst and thus the preferred charge state and the reactivity of the oxygen vacancies depend on the gas phase temperature and pressure conditions. Considering charge states of oxygen vacancies relevant at the reducing conditions of the industrial process, i.e., F(++)/H2, F(0), F(0)/H2, and F(--), as well as the F(++) center which is abundant at UHV conditions and therefore important to allow for comparison with surface science experiments, we have investigated the structure, energetics, and vibrational frequencies of an exhaustive catalog of reaction intermediates using electronic structure calculations. After having identified the characteristic adsorption modes of CO, formate, formic acid, hydroxymethylene, formyl, formaldehyde, dioxomethylene, hydroxymethyl, hydroxymethoxide, methoxide, as well as methanol itself, the thermodynamic stability of all species with respect to the charge state of the oxygen vacancy and their electronic stabilization is discussed in detail and summarized in an energy level diagram." @default.
- W2068751482 created "2016-06-24" @default.
- W2068751482 creator A5023840673 @default.
- W2068751482 creator A5036368021 @default.
- W2068751482 creator A5072717593 @default.
- W2068751482 creator A5079294793 @default.
- W2068751482 date "2013-07-25" @default.
- W2068751482 modified "2023-09-27" @default.
- W2068751482 title "Methanol synthesis on ZnO($mathrm{bm{{000overline{1}}}}$0001̄). II. Structure, energetics, and vibrational signature of reaction intermediates" @default.
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