Adsorption and activation of CO coadsorbed with K on Fe(100) surface: A plane-wave DFT study

► Large CO stabilization depending on the relative CO-K separation and K coverage. ► Important red shifts of CO vibrational frequencies upon CO-K coadsorption. ► Reduction of CO activation energy function of CO-K separation and K coverage. ► Charge transfer from K to Fe surface and CO molecule.