Theoretically predicted innovative palladium stripe doping cobalt(1 1 1) surface with excellent catalytic performance for carbon monoxide oxidative coupling to dimethyl oxalate

• Pd stripe doping Co(1 1 1) surface is theoretically predicted to exhibit superior catalytic performance for CO oxidative coupling to DMO compared to pure Pd(1 1 1), Pd monolayer, and Pd single atom doped surfaces. • DFT calculations and micro-reaction kinetic model analysis reveal the favorable reaction pathway is COOCH3–COOCH3 coupling, with a distinct rate-controlling step on the Pd stripe doped surface. • The study provides a rational design strategy for developing low-Pd, high-efficiency catalysts for industrial DMO synthesis. • The findings offer a theoretical foundation for experimental validation and further optimization of Pd-based bimetallic catalysts.