Small-Sized Fe_n Clusters Supported on the Anatase TiO₂(101) Surface as a Promising High-Performance Catalyst for the N₂ Reduction Reaction

Abstract

Based on an extensive structural search and firstprinciples calculations, the structural evolution, electronic properties, and catalytic properties for the nitrogen reduction reaction (NRR) of TiO 2 (101) surface supported Fe n clusters are systematically investigated. Much difference from those of Ni n /TiO 2 and Cu n /TiO 2 is observed. The growth pattern of Fe n /TiO 2 is similar to that of Ni n /TiO 2 for n ≤ 7 but different for n ≥ 8. The stronger Fe−Fe and Fe−TiO 2 interactions lead to different size-dependent behaviors of thermodynamic stabilities of Fe n /TiO 2 compared to Ni