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Full-Text Articles in Physical Chemistry
Surface Enhanced Raman Spectroscopy (Sers) As A Nanoscale Adsorption Phenomenon: Development Of Tailored Nanomaterials For Applications In Drug Detection, Chiara Deriu
FIU Electronic Theses and Dissertations
Surface Enhanced Raman Spectroscopy (SERS) is an analytical technique in which nanostructured substrates amplify the inherently weak Raman signal of an adsorbed species by several orders of magnitude, enabling the detection of trace compounds, up to the single molecule level. While this may be an exceptional tool for any analytical scientist, SERS is at present relegated to the role of academic sensation, and is underutilized in everyday analytical practice. The SERS community is increasingly attributing this setback to a poor understanding of nanoscale surfaces and their chemical environment; since molecular adsorption at the nanostructured surface enables SERS detection, uncertainty about …
First-Principles Study Of The Electric Field Effect On The Water-Adsorbed Rutile Titanium Dioxide Surface, Abraham L. Hmiel
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 …
Applications Of Density Functional Theory In Materials Science And Engineering, Manuel Alvarado
Applications Of Density Functional Theory In Materials Science And Engineering, Manuel Alvarado
Open Access Theses & Dissertations
Density Functional Theory (DFT) is a powerful tool that can be used to model various systems in materials science. Our research applies DFT to two problems of interest. First, an organic/inorganic complex dye system known as a Mayan pigment is modeled to determine chemical binding sites, verifying each model with physical data such as UV/Vis spectra. Preliminary studies on palygorskite-based mayan pigments (mayacrom blue, mayacrom purple) show excellent agreement with experimental studies when using a dimer dye geometry binding with tetrahedrally-coordinated aluminum impurity sites in palygorksite. This approach is applied to a sepiolite-based organic/inorganic dye system using thioindigo attached to …
Density Functional Theory Studies Of Surface-Enhanced Raman Spectroscopy In Electrochemical Interfaces, Liu-Bin Zhao, De-Yin Wu, Bin Ren, Zhong-Qun Tian
Density Functional Theory Studies Of Surface-Enhanced Raman Spectroscopy In Electrochemical Interfaces, Liu-Bin Zhao, De-Yin Wu, Bin Ren, Zhong-Qun Tian
Journal of Electrochemistry
Quantum chemical density functional theory and Raman scattering theory were used to study the bonding mechanism and surface-enhanced Raman spectroscopy of pyridine adsorbed on transition metals (Ⅷ group) and coinage metals (IB group) . SERS studies of pyridine-metal systems have been reviewed. Chemical bonding mechanism as well as photo-driven charge transfer mechanism was considered to investigate the vibrational frequency shift and the enhancement of SERS intensity in electrochemical interfaces. Our theoretical results can be used to interpret the SERS phenomena dependent on metals,excitation wavelengths,and applied potentials.
Electrocatalysis In Polymer Electrolyte Membrane Fuel Cells, Li Li, Si-Guo Chen, Xue-Qiang Qi, Yao-Qiong Wang, Meng-Bo Ji, Lan-Lan Li, Zi-Dong Wei
Electrocatalysis In Polymer Electrolyte Membrane Fuel Cells, Li Li, Si-Guo Chen, Xue-Qiang Qi, Yao-Qiong Wang, Meng-Bo Ji, Lan-Lan Li, Zi-Dong Wei
Journal of Electrochemistry
This review presents the study of Chongqing University in electrocatalysis for polymer electrolyte membrane fuel cells(PEMFCs).Based on the understanding to the performance degradation of PEMFCs' catalysts,the university has being concentrated on how to increase the activity,stability and utility of noble metal catalysts.It covers the molecular design of near-surface alloy catalysts for improvement of activity to oxygen reduction reaction(ORR) and resistance to foreign poison species,selective deposition of Pt on the so-called "three-phase interface" for a high Pt utility,and invention of anti-flooding electrode against water flooding in the catalyst layer of the membrane assemble electrode(MEA),and so on.The catalytic mechanism of electrode reactions …