Aggregation Energy Model

Aggregation Energy Model for Non-Ligated and Ligated Single Atom Alloys (SAAs)

Incorporates Bare and Two Different Adsorbates (R-NH and R-S)

Predicts Eagg in the Absence and Presence of an Adsorbate

from eagg_model import regressor
predicted_eagg = regressor.predict(X)

Features

Eagg Model utilizes 4 features, 3 of which are tabulated:

ΔBE / CN_adsorbate

• ΔBE = BE_host - BE_dopant
• Binding energy of an adsorbate on a single atom (5 to 7 atom system) (eV)
• CN_ads is the coorindation number of the adsorbate on the metal surface.

ΔnCE_bulk / CN

• ΔCE_bulk = CE_bulkhost - CE_bulkdopant
• CE_bulki = bulk cohesive energy of monometallic material (eV)
• Δn = n_cluster - n_SAA
• n = number of dopants on the surface
• CN = coordination number of the slab (number of neighboring atoms)

ΔEA

• ΔEA = EA_host - EA_dopant
• EA = electron affinity (eV)

Δr

• Δr = r_host - r_dopant
• r= radius (au)