Enhanced Direct Oxidation of Formic Acid and Its Underlying Mechanism in the Ag-Pd Core-Shell Nanocatalyst: A First-Principles Study

Formic acid is an excellent in situ source of hydrogen for fuel cells, for it offers high energy density and remains as a liquid at standard temperature and pressure. So far, there has been a lack of reports regarding the underlying mechanism in enhancing the direct oxidation of formic acid on the bimetallic nano-catalyst. In this study, using spin-polarized density functional theory we examine the reactivity and selectivity of Ag-Pd core shell catalyst toward direct oxidation of formic acid. We find that the ligand effect in Ag-Pd core shell catalyst plays an important role in determining direct oxidation of formic acid rather than the strain effect. In particular, the thinnest Pd shell catalyst can boost the hydrogen production from direct oxidation of formic acid at room temperature and this result provides possibilities for the development of fuel cell devices.