DFT Studies of Interaction between Methane and Single Metal Atoms: Co, Rh, Ir, Ni, Pd, and Pt

Density functional theory (DFT) calculations were performed to study the interactions between methane and single atom of six metals, Co, Rh, Ir, Ni, Pd, and Pt. Understanding the metal initiated activation of C-H bonds is important as the metal-methane interaction can lead to the production of hydrogen molecules from methane as well as the detection of methane. The energies associated with the sigma interactions between methane and the metal atom were obtained with B3LYP. The different possible orientations and electronic interactions for each metal-methane interaction were analyzed and weighted using the population distribution to determine the average binding energy for the complex. The relative binding energies of each metal were compared and the metal with the greatest degree of binding is Palladium. The molecular orbitals were also analyzed to gain an understanding of how strongly the metal was interacting with methane. The distances between the atoms in the complex were studied to determine whether the interactions formed a sigma complex and the type of coordination the interactions formed.