Spin Effects in Chemisorption and Catalysis

In this work, we show using density functional theory calculations that controlling the spin state of surface magnetic metals has a substantial effect on their chemical properties. For range adsorbates, adsorption energy is shown to be stronger non-spin polarized surfaces than ground surfaces. This true for Fe, Co, and Ni surfaces, result same three commonly used exchange–correlation functionals. We further discuss origin in terms electronic structure simple model based d-band can explain effect. Finally, how effects may control reactivity provide guidance alter state, e.g., adding metal promotor.