EsegAdsModel

Segregation Energy Model In the Presence of Adsorbate Model for Single Atom Alloys (SAAs)

Incorporates Three Different Adsorbates (R-NH₂, R-NH, and R-S)

Predicts Eseg in the Presence of an Adsorbate

from model_ads_eseg import eseg_ads_model
model = eseg_ads_model()
predicted_eseg = model.predict(X)

Features

Eseg Ads Model utilizes 4 features, 3 of which are tabulated:

ΔCE / CN

• ΔCE = CE_host - CE_dopant
• CE_i = bulk cohesive energy of monometallic material (eV)
• CN = coordination number of the slab (number of neighboring atoms)

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.

ΔWS

• ΔWS = WS_host - WS_dopant
• WS= Wigner seitz (au)

ΔEA

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