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Probing The Size Dependent Chemical Properties Of Metals In Reduced Dimension, Xiangshi Yin

Doctoral Dissertations

Heterogeneously catalyzed reactions typically start with adsorption and dissociation of reactant molecules on the surface of a solid catalyst. In many instances, this is followed by surface diffusion of the adsorbed species, chemical reaction, and removal of the product molecule. According to the Sabatier principle, optimal catalytic performance requires that the bonding between the adsorbate molecule and the surface should neither be too strong nor too weak. This bonding strength is directly related to the catalyst’s surface electronic structure and hence, electronic structure modification would seem a promising approach for tuning catalytic activity.

There have been many studies along this …

A Theoretical Study Of Interaction Of Nanoparticles With Biomolecule, Chunhui Liu

Dissertations, Master's Theses and Master's Reports - Open

Many types of materials at nanoscale are currently being used in everyday life. The production and use of such products based on engineered nanomaterials have raised concerns of the possible risks and hazards associated with these nanomaterials. In order to evaluate and gain a better understanding of their effects on living organisms, we have performed first-principles quantum mechanical calculations and molecular dynamics simulations. Specifically, we will investigate the interaction of nanomaterials including semiconducting quantum dots and metallic nanoparticles with various biological molecules, such as dopamine, DNA nucleobases and lipid membranes.

Firstly, interactions of semiconducting CdSe/CdS quantum dots (QDs) with the …

First-Principles Study Of The Electric Field Effect On The Water-Adsorbed Rutile Titanium Dioxide Surface, Abraham L. Hmiel

Legacy Theses & Dissertations (2009 - 2024)

TiO₂ is a semiconducting material that has been used extensively in many industrial applications, and recently has become a candidate for photocatalytic water splitting, fuel cell anode support materials, sensors, and other novel nanodevices. The interface of TiO2 with water, historically well-studied but still poorly understood, presents a ubiquitous environmental challenge towards the ultimate practical usefulness of these technologies. Ground-state density functional theory (DFT) calculations studying the characteristics of molecular adsorption on model surfaces have been studied for decades, showing constant improvement in the description of the energetics and electronic structure at interfaces. These simulations are invaluable in the …