Molecular and radical chemisorption on ferroelectric oxides and on metals (Rh, Cu, Pt, Al, Pd, Ag) was studied with first-principles density functional theory (DFT). New methods were developed for computing the chemisorption energies of molecules to surfaces accurately within DFT. Oxide-supported metals were modeled as well, examining how oxide-metal bonding affects metal surface chemistry. Quantum Monte Carlo (QMC) calculations were performed on diatomic and polyatomic molecules, establishing the capability of ...
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