Elucidating the Reactivity of Oxygenates on Single-Atom Alloy Catalysts

OH), thereby understanding the stability of these adsorbates on SAAs. Activation energies and reaction energies of C-O coupling, C-H activation, and O-H activation on these oxygenates are then computed. Analysis of the data in terms of thermochemical linear scaling and Bro̷nsted-Evans-Polanyi relationship shows that some SAAs have the potential to combine weak binding with low activation energies, thereby exhibiting enhanced catalytic behavior over their monometallic counterparts for key elementary steps of oxygenate conversion. This work contributes to the discovery and development of SAA catalysts toward greener technologies, having potential applications in the transition from fossil to renewable fuels and chemicals.