DFT benchmark studies on representative species and poisons of methane steam reforming on Ni(111)

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چکیده

Comparisons of DFT and experiments on methane-steam reforming assess the predictive quality 12 state-of-the-art GGA, DFT-D vdW functionals.

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ژورنال

عنوان ژورنال: Physical Chemistry Chemical Physics

سال: 2021

ISSN: ['1463-9076', '1463-9084']

DOI: https://doi.org/10.1039/d1cp00862e