Catalytic materials in the form of nanoscale clusters are of high importance both within the fields of astrochemistry and industrial heterogeneous catalysis, and it is therefore of high interest to be able to predict binding energies efficiently and accurately at these materials. This is however challenging due to the many possible adsorption sites of varying composition and local structure, as compared to bulk-cut crystalline surfaces. Here we use a recently developed compressed sensing method, SISSO, to identify descriptors for binding energies of H and CO at Mg-rich nanosilicate clusters with applications for astrochemical modelling of molecule formation at interstellar dust grains. The composition of the descriptors reveals how electronic, electrostatic and geometric properties of the nanosilicates control the binding energies and demonstrates distinct physical origins of the bond formation for H and CO.

Link: https://pubs.aip.org/aip/jcp/article/159/4/044711/2904732/Descriptors-for-binding-energies-at-clusters-The

Special Collection: 2023 JCP Emerging Investigators Special Collection