683 research outputs found
Functional Independent Scaling Relation for ORR/OER Catalysts
A widely
used adsorption energy scaling relation between OH* and
OOH* intermediates in the oxygen reduction reaction (ORR) and oxygen
evolution reaction (OER), has previously been determined using density
functional theory and shown to dictate a minimum thermodynamic overpotential
for both reactions. Here, we show that the oxygenâoxygen bond
in the OOH* intermediate is, however, not well described with the
previously used class of exchange-correlation functionals. By quantifying
and correcting the systematic error, an improved description of gaseous
peroxide species versus experimental data and a reduction in calculational
uncertainty is obtained. For adsorbates, we find that the systematic
error largely cancels the vdW interaction missing in the original
determination of the scaling relation. An improved scaling relation,
which is fully independent of the applied exchangeâcorrelation
functional, is obtained and found to differ by 0.1 eV from the original.
This largely confirms that, although obtained with a method suffering
from systematic errors, the previously obtained scaling relation is
applicable for predictions of catalytic activity
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Elimination and degradation of glucagon-like peptide-1 and glucose-dependent insulinotropic polypeptide in patients with end-stage renal disease
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