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Molecules derived from cellulosic biomass, such as glucose, represent an important renewable feedstock for the production of hydrogen and hydrocarbon-based fuels and chemicals. Development of efficient catalysts for their reformation into useful products is needed; however, this requires a detailed understanding of their adsorption and reaction on catalytically active transition metal surfaces. In...
Catalyst design for specific reactions currently involves using atomic or molecular descriptors to identify promising catalysts. In this paper, we explore three surfaces that have similar computed nitrogen binding energies, which is a descriptor for the ammonia decomposition reaction. The surfaces studied include a monolayer of Ni on Pt(111), Ru(0001) and tungsten monocarbide (WC). The activity of...
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