A comparative study of the unreacted and reacted uniaxially strained Pt(111) layered (111)-Pt/Ni/Pt3Ni (111)-Pt/Ni/PtNi3 surfaces has been performed using density functional theory (DFT). An in-depth to evaluate importance geometric, magnetic ligand effects in determining reactivity these different Pt surfaces. analysis binding energies oxygen hydrogen over high-symmetry positions all performed...

Owing to increasing global demand for carbon neutral and fossil-free energy systems, extensive research is being conducted on efficient inexpensive electrocatalysts catalyzing the kinetically sluggish oxygen reduction reaction (ORR) at cathode of fuel cells. Platinum (Pt)-based alloys are considered promising candidates replacing expensive Pt catalysts. However, current screening process Pt-bas...