Rational design of bifunctional ORR/OER catalysts based on Pt/Pd-doped Nb2CT2 MXene by first-principles calculations

Nb₂CF₂–V_F–Pt is confirmed to be the best bifunctional catalyst toward ORR and OER, with relative low theoretical overpotentials (0.40 V for ORR and 0.37 V for OER).