Artificial photosynthesis is a promising strategy to convert sunlight, water and CO2 into useful fuel. In this talk, I will discuss how we developed and employed computational methods including density functional theory and many body perturbation theory to understand the important dynamical processes, including optical absorption, carrier transport at the bulk and interfaces, and heterogeneous catalytic reactions. We will first discuss how we use surface passivation, elemental doping and small molecule intercalation to tune the optical and carrier transport properties of photoelectrodes. Next we will show how we study the effect of the water on the band edge positions of metal oxide surfaces and the charge transfer at the complex photoanode/catalyst/water interfaces. At the end we will discuss the catalytic reaction mechanism of oxygen evolution reaction at IrO2 (110) surface at the explicit constant potential condition. Our goal is to ultimately provide design rules and predict new materials and architectures for more efficient solar-to-fuel conversion.

Light absorbers, interfaces, and catalysts for solar-to-fuel conversion: First-principles calculations

253rd National Meeting (2017)

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