Ammonia synthesis remains one of the focus areas in catalysis and energy communities because of the energy demand associated with the current industrial processes involved in dissociation of the N2 molecule. The goal of this study is to explore computationally alternative catalysts that can lead to lowering of the barrier for the cleavage of the N-N triple bond, and, consequently, the associated energy costs. Specifically, we study an amorphous porous organic polymers (POP) supported Ta-hydride system with Ta serving as the catalytic center, and show that it leads to a lower barrier for N2 dissociation than that of a silica supported Ta-hydride catalyst; silica is one of the materials commonly used as support in industrial catalysis. The computational tools utilized are those of the density functional theory. Studies of this type play a central role in finding better catalysts not only for the ammonia synthesis but also many other industrially important reactions. Acknowledgments: This project has been partially funded by the University of Puerto Rico at Cayey's Institutional Fund for the Development of Research (FIDI, according to its name in Spanish). J.J. is supported by the Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences and Biosciences, US Department of Energy. Grant Number: DE-AC02-06CH11357.

Nitrogen cleavage on porous organic polymers vs silica supported Ta-hydride catalysts: Comparative reaction energetics

251st National Meeting (2016)

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