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The past half century has seen ever shrinking scales of physical interests, as sub-micron structures have many interesting fundamental optical and electronic properties.
Nanostructures
Nanostructures
Synthesis of new nanostructures is nontrivial, so we use quantum methods to predict promising target structures and improve our understanding of structure-function relationships. Theorists have been working to develop robust nanocrystal models for decades; however, it has proven difficult to build models that accurately predict experimental properties for new nanosystems a priori. Even when a model is found for one system, it is often not directly transferable to other closely related systems. Robust models of oxides like anatase-TiO2 remained elusive for so long because the preformation of facetted structures like Wulff constructed particles were not representative of the nanomaterials used in experiments. To build sound nanomodels, we will benchmark them against increasingly large nanocrystal optimizations culminating in slab and bulk plane-wave calculations.
Relevant References
Relevant References
Predicting Electronic Structure of Realistic Amorphous Surfaces. Adv. Theory Simul., 2023, DOI: 10.1002/adts.202300292
Preparing experimentally representative faceted titantia nanoparticle models that are computationally tractable. Int. J. Quant. Chem., 2022 DOI: 10.1002/qua.27062
Chemistry at Interfaces
Chemistry at Interfaces
Heterogenous catalysis is widely employed not only in chemical manufacturing and industry, but also for environmental protection, including energy harvesting, conversion, and storage. As the decisive step in most large scale chemical processes, a major method to reduce pollutant emissions, and the key to producing electricity in fuel cells, being able to predictably control heterogeneous catalytic processes is vital to being able to diversify the production of raw materials and energy. However, rational design of catalysts based on an atomistic-level understanding of underlying surface processes has not yet been fully achieved. We map the reactivity of heterogeneous surfaces and surface structures in order to better understand structure-reactivity relationships.
Relevant References
Relevant References
Adsorption and Disproportionation of Carbon Monoxide on Faceted-Gold Surfaces and Edges. Surf. Sci., 2024, DOI: 10.1016/j.susc.2024.122533
Controlling product selectivity in oxidative desulfurization using an electrodeposited iron oxide film. Dalton Trans. 2023, DOI: 10.1039/D3DT01074K
Unraveling the water oxidation mechanism on stoichiometric and reduced rutile TiO2 (100) surface using first-principles calculations. J. Phys. Chem. C, 2023, DOI: 10.1021/acs.jpcc.2c07411
Molecular and Interfacial Calculations of Fe(II) Light Harvesters. ChemSusChem, 2016 DOI: 10.1002/cssc.201600689
Active sites for CO Disproportionation on Au nanoparticle driven by Electron-Beam-excited Surface Plasmon Resonance revealed. Nat. Mater., 2019 DOI: 10.1038/s41563-019-0342-3
Experimental:
Experimental:
Substantial Recoverable Energy Storage in Percolative Metallic Aluminum-Polypropylene Nanocomposites. Adv. Funct. Mater. 2013 DOI: 10.1002/adfm.201202469
Sustainable High Capacitance at High Frequencies: Metallic Aluminum-Polypropylene Nanocomposites. ACS Nano 2012 DOI: 10.1021/nn3044148
Enhanced Energy Storage and Suppressed Dielectric Loss in Oxide Core-Shell Polyolefin Nanocomposites by Moderating Internal Surface Area and Increasing Shell Thickness. Adv. Mater. 2012 DOI: 10.1002/adma.201202183
In Situ Catalytic Encapsulation of Core-Shell Nanoparticles having Variable Shell Thickness. Dielectric and Energy Storage Properties of High-Permittivity Metal Oxide Nanocomposites, Chem. Mater. 2010 DOI: 10.1021/cm1009491
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