Stable reconstruction of the (110) surface and its role in pseudocapacitance of rutile-like RuO₂.

Abstract

Surfaces of rutile-like RuO₂, especially the most stable (110) surface, are important for catalysis, sensing and charge storage applications. Structure, chemical composition, and properties of the surface depend on external conditions. Using the evolutionary prediction method USPEX, we found stable reconstructions of the (110) surface. Two stable reconstructions, RuO₄-(2 × 1) and RuO₂-(1 × 1), were found, and the surface phase diagram was determined. The new RuO₄-(2 × 1) reconstruction is stable in a wide range of environmental conditions, its simulated STM image perfectly matches experimental data, it is more thermodynamically stable than previously proposed reconstructions, and explains well pseudocapacitance of RuO₂ cathodes.