IBS and Max Planck researchers discover long-range effects on metal catalyst bonding

A joint research team from the Institute for Basic Science (IBS) Quantum Nano Science Research Center and the Max Planck Institute for Multidisciplinary Sciences has identified that the atomic structure several nanometers away from a molecule can influence its chemical bonding strength on metal catalyst surfaces.

Previously, chemical bonding on metal surfaces was primarily explained by interactions with immediate neighboring atoms. However, this study demonstrates that long-range electronic interactions can cause binding energy differences of up to approximately 0.2 electron volts (eV). The characteristic distance for these effects varies by molecule, ranging from approximately 4 to 7 nanometers for ammonia, carbon monoxide, and nitric oxide.

To explain these findings, the researchers proposed the ‘Frontier Orbital-Band Model,’ which integrates the chemical concept of molecular orbitals with the physics concept of electronic bands. This model accounts for how different electronic states of molecules interact with the electronic states within the metal. The findings, published in the journal Science, are expected to contribute to more precise calculations and the efficient design of industrial catalysts used in processes such as ammonia synthesis.