Published in
Royal Society of Chemistry, Physical Chemistry Chemical Physics, 10(21), p. 5368-5377, 2019
DOI: 10.1039/c8cp06331a
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Can microsolvation effects be estimated from vacuum computations? A case-study of alcohol decomposition at the H2O/Pt(111) interface
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Abstract
Activation and reaction energies of alcohol decomposition at Pt(111) are barely modified by a PCM, in contrast to adding a single water molecule, whose effect can be predicted based on vacuum computations.