English (United Kingdom)

https://curated-unify.zendy.io/wp-json/zendy-region/v1/featured_content/oa?rat=en

https://curated-unify.zendy.io/wp-json/zendy-region/v1/highlighted_journal/

Global: Zendy Plus annual

Presents the access of premium content as premium feature

Premium Content

Presents the keyphrase highlighting as premium feature

Keyphrase Highlighting

Presents the summarisation as premium feature

Summarisation

Insights

Presents the pdf analysis as premium feature

PDF Analysis

Presents the zaia usage as premium feature

ZAIA

Global: Zendy Tools annual

Global: Zendy Free Plan

Global: Zendy Tools monthly

Global: Zendy Plus monthly

We study the adsorption and ring-opening of lactide on the naturally chiralmetal surface Pt(321)$^S$. Lactide is a precursor for polylactic acidring-opening polymerization and Pt is a well known catalyst surface. We studyhere the energetics of the ring-opening of lactide on a surface that has a highdensity of kink atoms. These sites are expected to be present on a realistic Ptsurface and show enhanced catalytic activity. The use of a naturally chiralsurface also enables us to study potential chiral selectivity effects of thereaction at the same time. Using Density Functional Theory (DFT) with afunctional that includes the van der Waals forces in a first-principles manner,we find modest adsorption energies of around 1.4 eV for the pristine moleculeand different ring-opened states. The energy barrier to be overcome in thering-opening reaction is found to be very small at 0.32 eV and 0.30 eV for LL-and its chiral partner DD-lactide, respectively. These energies are muchsmaller than the activation energy for a dehydrogenation reaction of 0.78 eV.Our results thus indicate that (a) ring-opening reactions of lactide on Pt(321)can be expected already at very low temperatures and Pt might be a veryeffective catalyst for this reaction; (b) the ring-opening reaction rate showsnoticeable enantioselectivity.

Adsorption and ring-opening of lactide on a chiral metal surface studied by Density Functional Theory