Abstract
The general surface chemical reactivity, surface reaction site nature, and van der Waals dispersion interaction capability of 10 transition metal ceramics were investigated in the catalytic reaction of guaiacol deoxygenation—a model compound for aromatics in woody biomass pyrolysis oil. A computational surface science approach has been applied to investigate Ti and Ni oxide, carbide, nitride, sulfide, and phosphide to ascertain the effect of element selection on surface and catalytic chemistry. The results indicated that systematic trends in surface chemistry are present in the transition-metal ceramics and that transition-metal phosphides present special balanced reactivity toward O, C, and H that results in their appreciable catalytic activity in deoxygenation reactions. The remaining ceramics were found to exhibit either too low or too high of reactivity toward oxygen, carbon, or hydrogen, which resulted in insurmountable thermodynamic and kinetic barriers for C–O bond cleavage or hydrogenation and the...
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