Bimetallic transition metal catalysts provide immense opportunity to tailor catalytic function via composition modulation to promote desired chemical transformation. Addition of non-metal components such as oxygen, nitrogen, and phosphorous can provide for better charge density distribution to enhance Lewis acidic character. Recent work by Rensel et al.1 has shown that FeMoP catalyst is highly selective for CâO bond cleavage for aryl ethers. Furthermore, the catalytic function of FeMoP can be tuned by altering the Fe/Mo ratio to improve benzene selectivity upon hydrodeoxygenation of phenol.2 In this presentation, we will share density functional theory calculations that provide mechanistic insights into hydrodeoxygenation of phenol on FeXMo2-XP catalyst. We find that optimal Fe/Mo composition has smallest activation energy barrier for CâO bond cleavage which correlates well with experimental TOFs. Bader charges and density of states analysis provide pointers to the change in the electronic structure of the catalyst upon changing Fe/Mo composition.
