Although the d-band center theory can efficiently describe the interaction between gas molecules and transition metal surfaces, the specific reaction process and detailed adsorption criteria remain unclear. Therefore, we systemically investigated the adsorption process and mechanism of Ammonia (NH3) molecules on transition metal (i.e., Ag, Au, Pd and Pt) surfaces using first-principles calculations. Results indicate that the NH3 molecule undergoes chemisorption on the Pt (1 1 1) surface with considerable charge transfer and adsorption energy, i...
