ABSTRACT
244We report a comprehensive Density Functional Theory (DFT) exploration on the C-H bond activation of methane, an important step of the conversion reaction of methane to liquid fuels, over pristine and bimetallic Pt and Pd tetramers. Subnanoclusters exhibit great promise for catalytic activities, implicitly much greater than monolith. Understanding the C-H cleavage of methane is significant in designing suitable catalysts. Doping is known to be an excellent and simple way of catalyst design and bimetallic nanoparticles are more promising due to synergetic effect. The lowest energy barrier is calculated for PdPt3 system with more active Pt-site than Pd-site. The reaction is found to exothermic when methane is bound to the Pt-site of the subnanometer clusters. For methane attached to the Pd-site, the reaction is mostly endothermic in nature. Our study demonstrates that bimetallic subnanometer clusters with active Pt-site, enhance the ability for methane C-H bond activation.
