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Research Summary


The Qi Lu Research Group is emphasized addressing global challenges in the areas of (electro)chemical catalysis, renewable energy storage and utilization, and environmental stewardship. Our strategy is to use the interplay of first principles-based calculation and well-defined experimental modeling to search and investigate the optimal material interface for the reaction of interests, based on which high-performance applicable materials are designed, developed, and characterized. Some specific descriptions are detailed below.

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First Principle-based Calculations

First-principle-based Calculations


Density functional theory is employed to probe reaction activities and pathways. The correlation between material performance and electronic structure of material surface or bulk are predicted for experimental modeling study, of which the feedbacks are used to further improve the accuracy of theoretical prediction.



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Experimental Modeling Study

Experimental Modeling Study


Well-defined experimental models (e.g. thin films or particles) with surface or bulk properties predicted from theoretical calculations are developed. Kinetic and spectroscopic studies are carried out for in-depth understandings of reaction processes and mechanisms. The results are coupled to theory for establishing a more accurate structure-performance relationship, from which the design principles for applicable materials can be achieved.

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Material Design for High-performance Application


By adapting the achieved design principles, advanced materials with optimum structure and morphology are designed, developed and characterized. Methods for the synthesis of nanoparticles, nanowire arrays, and hierarchical porous materials are developed to improve mass transfer and electron transfer properties. Their size and shape are tailored to display the desired structures at the interface. A range of characterization tools including SEM, TEM, AFM, XRD, XAS, XPS, UV-Vis, IR, NMR, etc. are employed to study structure-performance relationships that guide the development of new synthesis strategies. In-situ techniques such as in-situ FTIR and in-situ XAS are developed to probe reaction mechanisms and materials properties at operando conditions.

Material Design
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