First principles density functional theory study of Pb doped α-MnO2 catalytic materials

•Mars – van Krevelen oxidation efficiency on (1 1 0) facet of OMS-2 and Pb-OMS-2 are studied.•Tunnel dopants evolve the lattice oxygen more readily for catalytic oxidation.•The average oxidation state of Mn should be lowered in metal doped OMS-2.•The results provide guidance on design and optimization of OMS-2 material based catalyzes systems.