Strain Controlling Catalytic Efficiency of Water Oxidation for Ni1−xFexOOH Alloy

A catalyst surface may be exposed to strain due application of load or interfacing with a substrate large lattice mismatch. In order test the effect on catalytic efficiency, we use density functional theory + U (DFT U) model water oxidation expanded and contracted surfaces Ni1−xFexOOH alloy, one best known catalysts for splitting. We find that low amount iron content has similar as applying compressive strain. Due high state Fe4+ at active site, Fe–O bond is shorter than in pure FeOOH, which beneficial extracting electrons from states delocalized Fe Ni atoms. At 33% content, efficiency even better since Fe3+ site can easily change during reaction. However, drops higher percentages unstable form FeOOH aggregates. performance obtained 5% expansion. Therefore, addition changing also used control handle improving splitting catalysis.