Sulfur doping optimized intermediate energetics of FeCoOOH for enhanced oxygen evolution catalytic activity

Transition metal sulfides have been demonstrated to be more active electrocatalysts than the corresponding (hydr)oxides for oxygen evolution reaction (OER). The nature of active sites, however, remains unclear. Here, we study whether S could promote the OER activity of FeCoOOH and try to identify the catalytically active centers. Density functional theory suggests that two coordinating S could work synergistically with one adjacent Fe to...