(373z) Extension of DFT-Based Sabatier-Volcano Analysis and Materials Screening Into the 3rd Dimension for Energy Related Catalytic Reactions

Development of highly active and selective catalysts and electrocatalysts is critical in bringing advanced materials, such as fuel cells, online for next-generation energy related technologies- and computational techniques are playing an increasing role in both understanding and screening new catalytic materials for use in these systems. In this work, we present the results of first principles-based DFT calculations that characterize the selective reactions of hydroxo-related surface reaction intermediates on a set of transition metal catalyst surfaces. Although our wider general results focus on several energy-related reactions, in particular we focus on elucidating the underlying catalytic parameters, known as ?descriptors,? that favor selective and active hydrogen peroxide synthesis from hydrogen and oxygen, and we comment on how these first principles catalytic models may be extended to truly electrochemical environments via 3-D Sabatier Volcanoes. We further consider the detailed effects of catalyst surface structure (ideal surface vs. stepped/defected surfaces) on our conclusions, and we discuss how the results so obtained may be used as a basis for computational screening of alloys of improved catalytic reactivity and selectivity.