Fast identification, and construction of adsorbate-adsorbent geometries for high throughput computational applications: The Automatic Surface Adsorbate Structure Provider (ASAP) algorithm

Abstract

High through-put computation (HTC) of material properties requires databases or code to generate candidate structures. The complexity of interfaces has stymied the creation of code to generally build candidate sorption geometries, which is required for studying surface, and porous material chemistry. The Automatic Surface Adsorbate Structure Provider (ASAP) constructs candidate atomic structures for any ad/absorbent-ad/absorbate pair. ASAP identifies all unique sites in/on the sorbent, places the binding atom of the sorbate at open sites in unique atom’s coordination shell, and rotates the sorbate to minimize steric overlap. It only requires the geometric structure of the solid and sorbate, the bonding atom, a bonding distance, and a minimum inter-atomic distance. Thus, ASAP is a new tool that removes the need for researchers to rigorously identify and create the unique absorbate sites by hand and accelerates HTC investigations of surface, intra-pore, and interstitial chemistry and physics.