Open Access. Powered by Scholars. Published by Universities.®
![Digital Commons Network](http://assets.bepress.com/20200205/img/dcn/DCsunburst.png)
Physical Sciences and Mathematics Commons™
Open Access. Powered by Scholars. Published by Universities.®
- Keyword
-
- CO oxidation (2)
- Force field (2)
- Heterogeneous catalysis (2)
- Scanning tunneling microscopy (2)
- Surface science (2)
-
- UHV (2)
- 12-6-4 (1)
- Amber 95 (1)
- Amorphous solid water (1)
- Ballistic embedding (1)
- Chemistry (1)
- DC model (1)
- Fluctuating charge model (1)
- Ice surfaces (1)
- Ion-induced dipole interaction (1)
- Metal ion (1)
- Metalloproteins (1)
- Molecular dynamics (1)
- Molecule scattering from surfaces (1)
- Oxide (1)
- Physical chemistry (1)
- Physics (1)
- RAIRS (1)
- Radial distribution function (1)
- Reaction (1)
- Rh(111) (1)
- SC model (1)
- STM (1)
- Solvation free energy (1)
- Surface Science (1)
- Publication
- Publication Type
Articles 1 - 8 of 8
Full-Text Articles in Physical Sciences and Mathematics
Investigation Of Carbon Dioxide Oxidation Reaction Pathways On Rh(111) Via Reflection Absorption Infrared Spectroscopy (Rairs), Elizabeth A. Jamka
Investigation Of Carbon Dioxide Oxidation Reaction Pathways On Rh(111) Via Reflection Absorption Infrared Spectroscopy (Rairs), Elizabeth A. Jamka
Dissertations
CO oxidation, RAIRS, Rh(111), Surface Science, UHV
Bridging The 12-6-4 Model And The Fluctuating Charge Model, Pengfei Li
Bridging The 12-6-4 Model And The Fluctuating Charge Model, Pengfei Li
Chemistry: Faculty Publications and Other Works
Metal ions play important roles in various biological systems. Molecular dynamics (MD) using classical force field has become a popular research tool to study biological systems at the atomic level. However, meaningful MD simulations require reliable models and parameters. Previously we showed that the 12-6 Lennard-Jones nonbonded model for ions could not reproduce the experimental hydration free energy (HFE) and ion-oxygen distance (IOD) values simultaneously when ion has a charge of +2 or higher. We discussed that this deficiency arises from the overlook of the ion-induced dipole interaction in the 12-6 model, and this term is proportional to 1/r …
Identification Of New Pathways For Co Oxidation On Rh(111) & Spatial And Structural Control Of O-Induced Reconstruction Of Ag(111), Marie Turano
Dissertations
Understanding the fundamentals of oxygen surface structures under a variety of conditions is pivotal to determining reactivity of heterogeneous catalysis. Exposure of catalytically active metal surfaces to high oxygen coverages results in a myriad of surface structures. A further complication is the formation of subsurface oxygen (Osub) or oxygen present in the near subsurface region of the metal. It is known to form in transition metals yet the absorption of oxygen and resultant formation of Osub is not equivalent across all catalytically relevant metals. As a result, it is difficult to predict the stability and efficacy of the formation of …
Structural And Chemical Consequences Of High Oxygen Coverages On Rh(111), Rachael Gabrielle Farber
Structural And Chemical Consequences Of High Oxygen Coverages On Rh(111), Rachael Gabrielle Farber
Dissertations
Partial oxidations of small molecules over metal surfaces are central to many heterogeneously catalyzed reactions. However, the identity of the actual surface species that promote or hinder these reactions has remained elusive for a variety of reasons. Recently, the understanding of the role of surface oxides in catalytic activity has changed. Instead of being thought of as poisons, they are now believed to be effective promoters of selective catalysis.
Rhodium (Rh) effectively promotes oxidation reactions and is a benchmark system for models of heterogeneously catalyzed chemistry. For this reason, Rh(111) was chosen as the model system for this dissertation work. …
Atomic Oxygen Adsorption And Absorption On Rh(111) And Ag(111), Jonathan Derouin
Atomic Oxygen Adsorption And Absorption On Rh(111) And Ag(111), Jonathan Derouin
Dissertations
A central question in the field of heterogeneous catalysis is how surface structure and subsurface species influence catalytic behavior. One key to answering that question is determining which surface structures and subsurface species are present under catalytically relevant conditions. This dissertation presents results of Auger electron spectroscopy, low energy electron diffraction, temperature programmed desorption, and scanning tunneling microscopy experiments on oxidized Rh(111) and Ag(111) crystals. Exposing Rh(111) to O2 produced a predominately (2 × 1) adlayer, but even after extended dosing, (2 × 2) domains were also present. Exposing Rh(111) to atomic oxygen yielded O coverages greater than 0.5 ML …
Molecular Interactions With Ice: Molecular Embedding, Adsorption, Detection, And Release, K D. Gibson, Grant G. Langlois, Wenxin Li, Daniel Killelea, S J. Sibener
Molecular Interactions With Ice: Molecular Embedding, Adsorption, Detection, And Release, K D. Gibson, Grant G. Langlois, Wenxin Li, Daniel Killelea, S J. Sibener
Chemistry: Faculty Publications and Other Works
The interaction of atomic and molecular species with water and ice is of fundamental importance for chemistry. In a previous series of publications, we demonstrated that translational energy activates the embedding of Xe and Kr atoms in the near surface region of ice surfaces. In this paper, we show that inert molecular species may be absorbed in a similar fashion.We also revisit Xe embedding, and further probe the nature of the absorption into the selvedge. CF4 molecules with high translational energies (≥3 eV) were observed to embed in amorphous solid water. Just as with Xe, the initial adsorption rate is …
On The Origin Of Mode- And Bond-Selectivity In Vibrationally Mediated Reactions On Surfaces, Daniel Killelea, Arthur L. Utz
On The Origin Of Mode- And Bond-Selectivity In Vibrationally Mediated Reactions On Surfaces, Daniel Killelea, Arthur L. Utz
Chemistry: Faculty Publications and Other Works
The experimental observations of vibrational mode- and bond-selective chemistry at the gas–surface interface indicate that energy redistribution within the reaction complex is not statistical on the timescale of reaction. Such behavior is a key prerequisite for efforts to use selective vibrational excitation to control chemistry at the technologically important gas–surface interface. This paper outlines a framework for understanding the origin of non-statistical reactivity on surfaces. The model focuses on the kinetic competition between intramolecular vibrational energy redistribution (IVR) within the reaction complex, which in the long-time limit leads to statistical behavior, and quenching, scattering, or desorption processes that restrict the …
Evaluation Of The Performance Of Non-Covalent Molecular Mechanical Models For Zn2+ And Mg2+ Metal Ions, Maria Magdalena Kamm
Evaluation Of The Performance Of Non-Covalent Molecular Mechanical Models For Zn2+ And Mg2+ Metal Ions, Maria Magdalena Kamm
Master's Theses
Computer simulations using molecular dynamics (MD) on classical molecular mechanical
(MM) interatomic potentials can provide valuable information and quantitative
predictions about these systems. In MD calculations binding free energies of ions to
host molecules can be studied if correct ion solvation free energies in aqueous solution
are obtained. However, no MM models exist that parametrize various Zn2+ and
transition metals consistently and consider both structural and thermodynamic data
simultaneously.
The first part of our work focused on MD free energy perturbation (FEP) simulations
to derive MM interaction parameters for Zn2+ and Mg2+ ions in aqueous
solution. To obtain these parameters …