Session: Physical Chemistry Poster:

Density functional theory (DFT) is widely used for simulating electronic structure & dynamics of reactions at interfaces. These simulations' reliability can depend on the underlying choice of density functional approximation. Several widely-used approximations tend to over-delocalize electrons. Here we deomonstrate that over-delocalization can be a severe problem when modeling dynamics at surface defects. DFT simulations of triplet oxygen molecule interacting with carbon-doped boron nitride surfaces can predict O₂ activation arbitrarily distant from an isolated defect. This unphysical over-delocalization can occur even when the isolated defect itself is predicted to be localized. Methods for identifying and reducing these errors are discussed.

Benjamin Janesko

Texas Christian University

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