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Binding mode of malonic acid on IrO2 surface

Malonic acid, possessing two carboxylic acid anchoring groups, has been employed as the anchoring group to attach molecular dyes onto IrO2 nanoparticles to oxidize water in a dye-sensitized water splitting system. Yet, the detailed binding modes and the nanoscopic structures of malonic acid on IrO2 substrate have not been thoroughly investigated due to the sophisticated structure. Previous researches assume that the malonic acid interacts with the IrO2 nanoparticles via the two carbonyl groups. In this study, we performed first principles calculations on the interfacial structures of malonic acid/IrO2, and found that such assumption is incorrect. Instead, we propose that multiple stable adsorption modes are available at the molecule/IrO2 interface. The associated electronic properties corresponding to different binding modes are discussed.