(585bo) Computational Design of Near Surface Alloyed Oxide for Water Splitting

Near-surface alloy (NSA) of bimetallic or multimetallic system has been intensively studied for many catalytic reactions. A close analogy can also be drawn to the oxide materials. The most important scientist question we are going to address is how the surface catalytic properties, i.e. binding energy of surface species, reaction barrier, are correlated with the composition and ordering. To make this challenge manageable, we will focus on the effect of varying B-site metal. Two sets of calculations will be performed for 1) oxygen evolution reaction (OER) activity and 2) oxygen vacancy formation energy. Our calculations show that surface reactivity of NSA oxide can be widely tuned by the dopant and its ordering in the material. Our study leads to a new design scheme of efficient oxide catalyst. The correlation between the ionic structure and electronic structure serves as the guideline of the followed research.