Reaction pathways for butanoic acid decarboxylation on the (111) surface of a Pd nanoparticle

► Butanoic acid adsorbs on Pd(111) surface as an intact molecule: ΔH = − 28 kJ/mol. ► Energy barrier to form propane and CO2 from adsorbed butanoic acid: 97 kJ/mol ► Energy barrier for decarboxylation of surface butanoate via precursor: 104 kJ/mol ► Decomposition of C2H5CHCOO (ads) yields CO2 and propylidene: ΔH = 75 kJ/mol ► Co-adsorbed H influences energies and reaction barriers of surface intermediates.