Insights into the mechanism of formic acid dehydrogenation on Pd-Co@Pd core-shell catalysts: A theoretical study

•The core-shell structure of PdxCoy@Pd(1 1 1) is stable during HCOOH decomposition.•The atomic composition of Pd-Co core affects the dehydrogenation pathways of HCOOH.•PdxCoy@Pd(1 1 1) has better catalytic performance for HCOOH decomposition than Pd(1 1 1).•The introduction of Co into Pd core improves the anti-CO poisoning ability.