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• W2008834900 endingPage "1494" @default.
• W2008834900 startingPage "1486" @default.
• W2008834900 abstract "Density functional theory has become a valuable tool to study surface catalysis. However, due to the scarcity of clean and reliable experimental data on surfaces, the theoretical methods employed to explore heterogeneous catalytic mechanisms are usually less well validated than those for gas-phase reactions. We argue herein that gas-phase reactions and the corresponding surface reactions are related through the Born–Haber cycle and computational catalysis on surfaces will be less meaningful if gas-phase behavior cannot first be suitably determined. In this contribution, we have constructed a set of gas-phase reactions relevant to the Fischer–Tropsch synthesis as a case study. With this set, we have tested the validity of the widely used PBE and B3LYP functionals and found that neither of them are capable of describing all kinds of gas-phase reactions properly, such that some surface reactions may be biased falsely against the others. Significantly, XYG3, which is a double-hybrid functional that includes Hartree–Fock-like exchange and many-body perturbation correlation effects, presents a significant improvement for all of the gas-phase reactions, holding promise for further development for surface catalysis." @default.
• W2008834900 created "2016-06-24" @default.
• W2008834900 creator A5012622549 @default.
• W2008834900 creator A5036163052 @default.
• W2008834900 date "2012-03-13" @default.
• W2008834900 modified "2023-10-16" @default.
• W2008834900 title "Gas-Phase Thermodynamics as a Validation of Computational Catalysis on Surfaces: A Case Study of Fischer-Tropsch Synthesis" @default.
• W2008834900 cites W1567178788 @default.
• W2008834900 cites W1964851158 @default.
• W2008834900 cites W1965991341 @default.
• W2008834900 cites W1967572562 @default.
• W2008834900 cites W1972992751 @default.
• W2008834900 cites W1973776461 @default.
• W2008834900 cites W1973934867 @default.
• W2008834900 cites W1977940043 @default.
• W2008834900 cites W1981368803 @default.
• W2008834900 cites W1982556384 @default.
• W2008834900 cites W1990356263 @default.
• W2008834900 cites W1991015004 @default.
• W2008834900 cites W1991141796 @default.
• W2008834900 cites W1995195425 @default.
• W2008834900 cites W2001392396 @default.
• W2008834900 cites W2003286577 @default.
• W2008834900 cites W2007102705 @default.
• W2008834900 cites W2008333238 @default.
• W2008834900 cites W2013392607 @default.
• W2008834900 cites W2014238141 @default.
• W2008834900 cites W2014907980 @default.
• W2008834900 cites W2017535115 @default.
• W2008834900 cites W2018938512 @default.
• W2008834900 cites W2021809940 @default.
• W2008834900 cites W2023271753 @default.
• W2008834900 cites W2024736146 @default.
• W2008834900 cites W2029509567 @default.
• W2008834900 cites W2031551268 @default.
• W2008834900 cites W2034452086 @default.
• W2008834900 cites W2036330668 @default.
• W2008834900 cites W2038357918 @default.
• W2008834900 cites W2039305094 @default.
• W2008834900 cites W2039555777 @default.
• W2008834900 cites W2043146518 @default.
• W2008834900 cites W2043468266 @default.
• W2008834900 cites W2045986522 @default.
• W2008834900 cites W2047057545 @default.
• W2008834900 cites W2048444288 @default.
• W2008834900 cites W2052872098 @default.
• W2008834900 cites W2053680485 @default.
• W2008834900 cites W2054422153 @default.
• W2008834900 cites W2057368264 @default.
• W2008834900 cites W2061224716 @default.
• W2008834900 cites W2061350978 @default.
• W2008834900 cites W2061527903 @default.
• W2008834900 cites W2063034523 @default.
• W2008834900 cites W2064142965 @default.
• W2008834900 cites W2064982066 @default.
• W2008834900 cites W2067979843 @default.
• W2008834900 cites W2071085919 @default.
• W2008834900 cites W2073812893 @default.
• W2008834900 cites W2075599568 @default.
• W2008834900 cites W2077528747 @default.
• W2008834900 cites W2078361098 @default.
• W2008834900 cites W2080330019 @default.
• W2008834900 cites W2080595315 @default.
• W2008834900 cites W2080875894 @default.
• W2008834900 cites W2081788650 @default.
• W2008834900 cites W2086957099 @default.
• W2008834900 cites W2090597545 @default.
• W2008834900 cites W2091686724 @default.
• W2008834900 cites W2092673013 @default.
• W2008834900 cites W2094627581 @default.
• W2008834900 cites W2095123416 @default.
• W2008834900 cites W2097258296 @default.
• W2008834900 cites W2100768323 @default.
• W2008834900 cites W2102807619 @default.
• W2008834900 cites W2104356082 @default.
• W2008834900 cites W2107073705 @default.
• W2008834900 cites W2119079616 @default.
• W2008834900 cites W2120243442 @default.
• W2008834900 cites W2120446525 @default.
• W2008834900 cites W2127887268 @default.
• W2008834900 cites W2131164497 @default.
• W2008834900 cites W2134635467 @default.
• W2008834900 cites W2143981217 @default.
• W2008834900 cites W2148284063 @default.
• W2008834900 cites W2149293928 @default.
• W2008834900 cites W2150697053 @default.
• W2008834900 cites W2157891953 @default.
• W2008834900 cites W2159102946 @default.
• W2008834900 cites W2162393583 @default.
• W2008834900 cites W2320534486 @default.
• W2008834900 cites W3105712485 @default.
• W2008834900 cites W4247947436 @default.
• W2008834900 cites W43109728 @default.
• W2008834900 doi "https://doi.org/10.1002/cphc.201100909" @default.
• W2008834900 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/22416046" @default.
• W2008834900 hasPublicationYear "2012" @default.
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