Authors:

Carmen Raquel Erickson

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About Paper:

Density functional theory (DFT) at the generalized gradient approximation (GGA) is a well-used model for approximating electronic structure using electron density gradients. The electronic structure of a system can also be modeled using partition DFT (PDFT), which fragments a system into sections to accurately describe molecular properties. Previous studies have shown that GGA-DFT fails to accurately describe the charge transfer of gas-phase reactions on catalytic systems, missing for example a key energy barrier when oxygen molecules approach an aluminum metal surface. Our group proposes the use of PDFT as an alternative method to model the oxygen molecule and aluminum metal interactions. The model was generated using PySCF software to evaluate the reaction barriers and sticking probabilities of an oxygen molecule on an Al(111) slab. This was done by varying the bond length of the oxygen molecule and molecule-metal distance for different sites on the surface. PDFT shows how the metal surface polarizes the electron cloud of the oxygen molecule distorting its shape. These results will provide insight on the kinetics of gas-phase reactions between oxygen and aluminum, key to oxidative catalysis. Keywords: DFT; PDFT; Molecule-Metal Interactions; Catalysis

Source:

Purdue University / 2025

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Co-authors:

Carmen Raquel Erickson