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- W2335587935 startingPage "23690" @default.
- W2335587935 abstract "We study the dissociative adsorption and oxidative dehydrogenation of methanol at the pristine and O-defective ceria (111) surfaces to understand the role of surface oxygen vacancies. The accuracy of two density functional theory based approaches (PBE+U and the HSE hybrid functional) is assessed on available experimental data. In addition, the impact of dispersion correction and zero-point vibrational energy contributions is discussed. Calculated vibrational frequencies are compared with experimental IR spectra. Using dispersion-corrected PBE+U, we obtain comparably large intrinsic barriers for the oxidation step at the pristine (104 kJ/mol) and defective (119 kJ/mol) ceria surfaces. Compared to HSE+D, these barriers are underestimated by 20 kJ/mol. Adsorption energies for the pristine surface agree well between PBE+U+D (−88 kJ/mol) and HSE+D (−86 kJ/mol). However, adsorption energies for the defective surface vary by 25 kJ/mol (PBE+U+D: −231 kJ/mol; HSE+D: −206 kJ/mol). Nonetheless, adsorption into surface oxygen defects is thermodynamically highly favored. As a result, oxygen vacancies are preferred active sites for methanol oxidation in temperature-programmed desorption experiments." @default.
- W2335587935 created "2016-06-24" @default.
- W2335587935 creator A5071805555 @default.
- W2335587935 creator A5073843406 @default.
- W2335587935 date "2014-10-07" @default.
- W2335587935 modified "2023-09-26" @default.
- W2335587935 title "Reactions of Methanol with Pristine and Defective Ceria (111) Surfaces: A Comparison of Density Functionals" @default.
- W2335587935 cites W1569308213 @default.
- W2335587935 cites W1643643809 @default.
- W2335587935 cites W1907509363 @default.
- W2335587935 cites W1964022330 @default.
- W2335587935 cites W1966156734 @default.
- W2335587935 cites W1970127494 @default.
- W2335587935 cites W1972758372 @default.
- W2335587935 cites W1974230656 @default.
- W2335587935 cites W1974943505 @default.
- W2335587935 cites W1976414617 @default.
- W2335587935 cites W1976701223 @default.
- W2335587935 cites W1978731815 @default.
- W2335587935 cites W1979252866 @default.
- W2335587935 cites W1979544533 @default.
- W2335587935 cites W1980990391 @default.
- W2335587935 cites W1981353018 @default.
- W2335587935 cites W1981368803 @default.
- W2335587935 cites W1982356449 @default.
- W2335587935 cites W1986666150 @default.
- W2335587935 cites W1986731219 @default.
- W2335587935 cites W1989974570 @default.
- W2335587935 cites W1990849018 @default.
- W2335587935 cites W1994880295 @default.
- W2335587935 cites W2000536749 @default.
- W2335587935 cites W2003193361 @default.
- W2335587935 cites W2003286577 @default.
- W2335587935 cites W2004117188 @default.
- W2335587935 cites W2004751437 @default.
- W2335587935 cites W2006934103 @default.
- W2335587935 cites W2007395042 @default.
- W2335587935 cites W2012100038 @default.
- W2335587935 cites W2015271461 @default.
- W2335587935 cites W2018471238 @default.
- W2335587935 cites W2018727046 @default.
- W2335587935 cites W2022103115 @default.
- W2335587935 cites W2022907251 @default.
- W2335587935 cites W2023390323 @default.
- W2335587935 cites W2024394691 @default.
- W2335587935 cites W2025558369 @default.
- W2335587935 cites W2028056984 @default.
- W2335587935 cites W2029303842 @default.
- W2335587935 cites W2030631411 @default.
- W2335587935 cites W2033274629 @default.
- W2335587935 cites W2039262629 @default.
- W2335587935 cites W2044591029 @default.
- W2335587935 cites W2044927573 @default.
- W2335587935 cites W2050696598 @default.
- W2335587935 cites W2054704030 @default.
- W2335587935 cites W2054765464 @default.
- W2335587935 cites W2058214407 @default.
- W2335587935 cites W2059411852 @default.
- W2335587935 cites W2059885388 @default.
- W2335587935 cites W2062565170 @default.
- W2335587935 cites W2062820224 @default.
- W2335587935 cites W2064688211 @default.
- W2335587935 cites W2070623500 @default.
- W2335587935 cites W2072996664 @default.
- W2335587935 cites W2074925001 @default.
- W2335587935 cites W2076462975 @default.
- W2335587935 cites W2076731759 @default.
- W2335587935 cites W2076894324 @default.
- W2335587935 cites W2078140970 @default.
- W2335587935 cites W2078749067 @default.
- W2335587935 cites W2080037734 @default.
- W2335587935 cites W2083222334 @default.
- W2335587935 cites W2085002863 @default.
- W2335587935 cites W2085093563 @default.
- W2335587935 cites W2086477425 @default.
- W2335587935 cites W2092157292 @default.
- W2335587935 cites W2095948981 @default.
- W2335587935 cites W2108806320 @default.
- W2335587935 cites W2109020335 @default.
- W2335587935 cites W2111639451 @default.
- W2335587935 cites W2119079616 @default.
- W2335587935 cites W2122427541 @default.
- W2335587935 cites W2124337921 @default.
- W2335587935 cites W2132973398 @default.
- W2335587935 cites W2139874068 @default.
- W2335587935 cites W2157058142 @default.
- W2335587935 cites W2158161616 @default.
- W2335587935 cites W2315913526 @default.
- W2335587935 cites W2320048325 @default.
- W2335587935 cites W2320287746 @default.
- W2335587935 cites W2320497903 @default.
- W2335587935 cites W2324927526 @default.
- W2335587935 cites W2326585504 @default.
- W2335587935 cites W2329011224 @default.
- W2335587935 cites W2994039657 @default.
- W2335587935 cites W4292199627 @default.
- W2335587935 doi "https://doi.org/10.1021/jp505088b" @default.
- W2335587935 hasPublicationYear "2014" @default.