Identifying the Critical Surface Descriptors for the Negative Slopes in the Adsorption Energy Scaling Relationships via Density Functional Theory and Compressed Sensing

Adsorption energy scaling relationships have progressed beyond their original form, which was primarily focused on optimizing catalytic sites and lowering computational costs in simulations. The recent rise in interest in adsorption energy scaling relations is to investigate surfaces other than transition metals (TMs) as well as interactions involving complex compounds. In this work, we report our extensive study on the scaling relation (SR) between oxygen (O), with elements of neighboring groups such as boron (B), aluminum (Al), carbon (C), silicon (Si), nitrogen (N), phosphorus (P), and fluorine (F) on magnetic bimetallic surfaces. We observed that only O versus N and F seems to have a positive slope; the other slopes are negative. We present new theoretical model in terms of multiple surface descriptors using density functional theory and compressed sensing, whereas the original scaling theory was based on a single adsorbate descriptor: adsorbate valency.

Automated summary

The study found that on magnetic bimetallic surfaces, the slope between oxygen (O) and nitrogen (N), fluorine (F) is positive, while the slopes with other elements are negative.