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

The decomposition mechanism of formic acid on three Pd-based core-shell catalysts PdxCoy@Pd(1 1 1) (x:y = 1:3, 1:1 and 3:1) and pure Pd(1 1 1) surfaces has been systematically studied by periodic density functional theory (DFT) calculations. The possible dehydrogenation and dehydration pathways through the HCOO, COOH and HCO intermediates have been identified. It is found that the most favorable dehydrogenation pathways on Pd1Co3@Pd(1 1 1) and...