Atomic-Scale Factors of Combustion Nanocatalysts

Abstract : The research program focuses on the development, implementation and use of first-principles theoretical methodologies of predictive capabilities, addressing the creation, characterization, atomic-scale manipulations, and control of nanometer-scale catalytic systems. The program aims at providing a deep understanding of the physical principles governing the unique properties of nanocatalysts for the combustion of fuels and propellants. The program seeks to establish atomic-scale design principles pertaining to nanocatalytic materials of basic and potential significance to defense-related technologies. Key challenges facing the development of combustion catalysts addressed by the program, include: (i) development of combustion processes at lower temperatures, thus lowering the energy cost as well as reducing hazardous emissions, (ii) design of catalysts allowing complete fuel combustion with short contact time, and (iii) increased durability (against coalescence and sintering) and poison-resistance of combustion catalysts. Investigations focus on surface and gas-phase studies pertaining to atom-by-atom dependencies of energetics, kinetics, nanocluster catalytic activity, and the interplay between size, geometry, dimensionality, and electronic structure.