Exploration of single Fe atom supported on anatase TiO2(001) for methane oxidation: A DFT study

Partial oxidation of methane is a promising alternative strategy for methanol production under mild reaction conditions; however, significant challenges hinder the development of appropriate catalysts. In this study, based on first-principles calculations, we demonstrate that a single Fe atom supported on anatase TiO₂(001) provides double active sites (Fe and Ti_5C) to activate gas-phase O₂ and form O-assisted intermediates. The triple state Fe-O/TiO₂(001) system exhibited better activity for methane activation (ΔG_max = 1.02 eV). Our findings offer new insights into the design of non-noble-3d transition metal single-atom catalysts on TiO₂(001) for partial methane oxidation via an inexpensive O₂ oxidant under mild reaction conditions.