The structure of formate species on Pd(1 1 1) calculated by density functional theory and determined using low energy electron diffraction

The structure of formate species adsorbed on Pd(1 1 1) has been determined using low-energy electron diffraction (LEED). The presence of formate species on the Pd(1 1 1) surface was established using reflection-absorption infrared spectroscopy (RAIRS). The oxygen atoms of the formate species were found to be adsorbed over surface palladium atoms with the OCO plane perpendicular to the surface. The CO bond length was found to be 1.26 ± 0.05 Å, the palladium–oxygen distance was 2.16 ± 0.06 Å, and the OCO angle 130 ± 5°. The experimentally determined values were in excellent agreement with those calculated using density functional theory (DFT).