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ASU Engineering | Muhich Research Group

Research Overview


The Muhich Laboratory uses a combined computational and experimental approach to fundamentally understand and design materials to facilitate renewable energy generation, storage, and environmentally relevant processes. We use state of the art quantum mechanical simulations, including density functional theory, in order to develop a fundamental understanding of materials and chemical behavior.  The computational techniques enable us to design and then test new materials to facilitate the desired reactions. Complimentary experimental work not only validates computational findings but provides further information and ways to improve behavior.


Solar thermochemistry

Concentrated sunlight is a high quality heat sources which can be used to drive chemical reactions, such as the two-step solar thermal water splitting redox cycle. In this cycle, a metal oxide reduces and oxidizes sequentially, releasing H2 and O2. By understanding how electronic and geometric structures alter the reduction energy and entropy, and surface reactions we can design improved active materials.





Photocatalysts harvest light to drive endothermic reactions, such as H2O and CO2 splitting, or to catalyze kinetically limited reactions, such as organic pollutant decomposition and microbe sterilization. Currently, the efficiencies of photocatalytic systems are limited by over large band gaps, improperly aligned band edges, slow surface reactions and photoexcited electron and hole recombination. We improve these systems by fundamentally understanding the limiting process and engineering around them. 





Intrinsic metal oxide properties and behavior

During the course of chemical processes many chemical and structural rearrangements occur to solid materials and species that they interact with. We are fundamentally interested in these changes and their energetic as this control the behavior of the systems. Within this board topic, we are particularly interested in how atoms and molecules bind with and traverse surfaces, what causes materials to expand or contract in various conditions, and how modifications to the composition effect the materials electronic structure. 



Funding Sources


U.S. Department of Energy

American Chemical Society Petroleum Research Fund


Nano Enabled Water Treatment (NEWT)
NSF – Engineering Research Center