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Covalently crosslinked diels-alder polymer networks.

Description: This project examines the utility of cycloaddition reactions for the synthesis of polymer networks. Cycloaddition reactions are desirable because they produce no unwanted side reactions or small molecules, allowing for the formation of high molecular weight species and glassy crosslinked networks. Both the Diels-Alder reaction and the copper-catalyzed azide-alkyne cycloaddition (CuAAC) were studied. Accomplishments include externally triggered healing of a thermoreversible covalent network via … more
Date: September 1, 2011
Creator: Bowman, Christopher (University of Colorado, Boulder, CO); Adzima, Brian J. (University of Colorado, Boulder, CO) & Anderson, Benjamin John
Item Type: Refine your search to only Report
Partner: UNT Libraries Government Documents Department
open access

Density Functional Theory in Surface Chemistry and Catalysis

Description: Recent advances in the understanding of reactivity trends for chemistry at transition metal surfaces have enabled in silico design of heterogeneous catalysts in a few cases. Current status of the field is discussed with an emphasis on the role of coupling between theory and experiment and future challenges.
Date: May 19, 2011
Creator: Norskov, Jens
Item Type: Refine your search to only Article
Partner: UNT Libraries Government Documents Department
open access

Catalytic Process for the Conversion of Coal-derived Syngas to Ethanol

Description: The catalytic conversion of coal-derived syngas to C{sub 2+} alcohols and oxygenates has attracted great attention due to their potential as chemical intermediates and fuel components. This is particularly true of ethanol, which can serve as a transportation fuel blending agent, as well as a hydrogen carrier. A thermodynamic analysis of CO hydrogenation to ethanol that does not allow for byproducts such as methane or methanol shows that the reaction: 2 CO + 4 H{sub 2} {yields} C{sub 2}H{sub 5}O… more
Date: July 29, 2011
Creator: Spivery, James; Harrison, Doug; Earle, John; Goodwin, James; Bruce, David; Mo, Xunhau et al.
Item Type: Refine your search to only Report
Partner: UNT Libraries Government Documents Department
open access

Hybrid Plasma Reactor/Filter for Transportable Collective Protection Systems

Description: Pacific Northwest National Laboratory (PNNL) has performed an assessment of a Hybrid Plasma/Filter system as an alternative to conventional methods for collective protection. The key premise of the hybrid system is to couple a nonthermal plasma (NTP) reactor with reactive adsorption to provide a broader envelope of protection than can be provided through a single-solution approach. The first step uses highly reactive species (e.g. oxygen radicals, hydroxyl radicals, etc.) created in a nontherma… more
Date: April 6, 2011
Creator: Josephson, Gary B.; Tonkyn, Russell G.; Frye, J. G.; Riley, Brian J. & Rappe, Kenneth G.
Item Type: Refine your search to only Report
Partner: UNT Libraries Government Documents Department
open access

NREL Scientists Reveal Origin of Diverse Melting Behaviors of Aluminum Nanoclusters (Fact Sheet)

Description: Research reveals active role of cluster symmetries on the size-sensitive, diverse melting behaviors of metallic nanoclusters, providing insight to understanding phase changes of nanoparticles for thermal energy storage. Unlike macroscopic bulk materials, intermediate-sized nanoclusters with around 55 atoms inherently exhibit size-sensitive melting changes: adding just a single atom to a nanocluster can cause a dramatic change in melting behavior. Microscopic understanding of thermal behaviors o… more
Date: October 1, 2011
Item Type: Refine your search to only Report
Partner: UNT Libraries Government Documents Department
open access

Descriptor-Based Analysis Applied to HCN Synthesis from NH3 and CH4

Description: The design of solid metal catalysts using theoretical methods has been a long-standing goal in heterogeneous catalysis. Recent developments in methodology and computer technology as well as the establishment of a descriptor-based approach for the analysis of reaction mechanisms and trends across the periodic table allow for the fast screening for new catalytic materials and have lead to first examples of computational discoveries of new materials. The underlying principles of the descriptor-bas… more
Date: August 18, 2011
Creator: Grabow, L
Item Type: Refine your search to only Article
Partner: UNT Libraries Government Documents Department
open access

Final Technical Report for DOE Grant, number DE-FG02-05ER15701; Probing Surface Chemistry Under Catalytic Conditions: Olefin Hydrogenation,Cyclization and Functionalization.

Description: The specific goal of this work was to understanding the catalytic reactions pathways for the synthesis of vinyl acetate over Pd, Au and PdAu alloys. A combination of both experimental methods (X-ray and Auger spectroscopies, low-energy ion scattering (LEIS), low-energy electron diffraction (LEED) and theory (Density Functional Theory (DFT) calculations and Monte Carlo methods under various different reactions) were used to track the surface chemistry and the influence of alloying. The surface i… more
Date: May 26, 2011
Creator: Neurock, Matthew
Item Type: Refine your search to only Report
Partner: UNT Libraries Government Documents Department
open access

Hydrogen Storage at Ambient Temperature by the Spillover Mechanism

Description: The goal of this project was to develop new nanostructured sorbent materials, using the hydrogen spillover mechanism that could meet the DOE 2010 system targets for on-board vehicle hydrogen storage. Hydrogen spillover may be broadly defined as the transport (i.e., via surface diffusion) of dissociated hydrogen adsorbed or formed on a first surface onto another surface. The first surface is typically a metal (that dissociates H2) and the second surface is typically the support on which the meta… more
Date: February 4, 2011
Creator: Yang , Ralph T.
Item Type: Refine your search to only Report
Partner: UNT Libraries Government Documents Department
open access

Inorganic-Organic Molecules and Solids with Nanometer-Sized Pores

Description: We are constructing porous inorganic-organic hybrid molecules and solids, many of which contain coordinatively unsaturated metal centers. In this work, we use multifunctional β-diketone ligands as “building blocks” to prepare extended-solid and molecular porous materials that are capable of reacting with a variety of guest molecules.
Date: December 17, 2011
Creator: Maverick, Andrew W.
Item Type: Refine your search to only Report
Partner: UNT Libraries Government Documents Department
open access

Solar Energy Research Center Instrumentation Facility

Description: SOLAR ENERGY RESEARCH CENTER INSTRUMENTATION FACILITY The mission of the Solar Energy Research Center (UNC SERC) at the University of North Carolina at Chapel Hill (UNC-CH) is to establish a world leading effort in solar fuels research and to develop the materials and methods needed to fabricate the next generation of solar energy devices. We are addressing the fundamental issues that will drive new strategies for solar energy conversion and the engineering challenges that must be met in order … more
Date: November 11, 2011
Creator: Meyer, Thomas, J. & Papanikolas, John, P.
Item Type: Refine your search to only Report
Partner: UNT Libraries Government Documents Department
open access

An Exploration of Catalytic Chemistry on Au/Ni(111)

Description: This project explored the catalytic oxidation chemistry that can be effected on a Au/Ni(111) surface alloy. A Au/Ni(111) surface alloy is a Ni(111) surface on which less than 60% of the Ni atoms are replaced at random positions by Au atoms. The alloy is produced by vapor deposition of a small amount of Au onto Ni single crystals. The Au atoms do not result in an epitaxial Au overlayer or in the condensation of the Au into droplets. Instead, Au atoms displace and then replace Ni atoms on a Ni(11… more
Date: December 9, 2011
Creator: Ceyer, Sylvia T.
Item Type: Refine your search to only Report
Partner: UNT Libraries Government Documents Department
open access

Nanocrystal bilayer for tandem catalysis

Description: Supported catalysts are widely used in industry and can be optimized by tuning the composition and interface of the metal nanoparticles and oxide supports. Rational design of metal-metal oxide interfaces in nanostructured catalysts is critical to achieve better reaction activities and selectivities. We introduce here a new class of nanocrystal tandem catalysts that have multiple metal-metal oxide interfaces for the catalysis of sequential reactions. We utilized a nanocrystal bilayer structure f… more
Date: January 24, 2011
Creator: Yamada, Yusuke; Tsung, Chia Kuang; Huang, Wenyu; Huo, Ziyang; E.Habas, Susan E.; Soejima, Tetsuro et al.
Item Type: Refine your search to only Article
Partner: UNT Libraries Government Documents Department
open access

Ionic Liquids: Radiation Chemistry, Solvation Dynamics and Reactivity Patterns

Description: Ionic liquids (ILs) are a rapidly expanding family of condensed-phase media with important applications in energy production, nuclear fuel and waste processing, improving the efficiency and safety of industrial chemical processes, and pollution prevention. ILs generally have low volatilities and are combustion-resistant, highly conductive, recyclable and capable of dissolving a wide variety of materials. They are finding new uses in chemical synthesis, catalysis, separations chemistry, electroc… more
Date: June 12, 2011
Creator: Wishart, J. F.
Item Type: Refine your search to only Article
Partner: UNT Libraries Government Documents Department
open access

Scaling Relationships for Adsorption Energies of C2 Hydrocarbons on Transition Metal Surfaces

Description: Using density functional theory calculations we show that the adsorption energies for C{sub 2}H{sub x}-type adsorbates on transition metal surfaces scale with each other according to a simple bond order conservation model. This observation generalizes some recently recognized adsorption energy scaling laws for AH{sub x}-type adsorbates to unsaturated hydrocarbons and establishes a coherent simplified description of saturated as well as unsaturated hydrocarbons adsorbed on transition metal surfa… more
Date: August 18, 2011
Creator: Jones, G
Item Type: Refine your search to only Article
Partner: UNT Libraries Government Documents Department
open access

ALD Functionalized Nanoporous Gold: Thermal Stability, Mechanical Properties, and Catalytic Activity

Description: Nanoporous metals have many technologically promising applications but their tendency to coarsen limits their long-term stability and excludes high temperature applications. Here, we demonstrate that atomic layer deposition (ALD) can be used to stabilize and functionalize nanoporous metals. Specifically, we studied the effect of nanometer-thick alumina and titania ALD films on thermal stability, mechanical properties, and catalytic activity of nanoporous gold (np-Au). Our results demonstrate th… more
Date: March 24, 2011
Creator: Biener, M M; Biener, J; Wichmann, A; Wittstock, A; Baumann, T F; Baeumer, M et al.
Item Type: Refine your search to only Article
Partner: UNT Libraries Government Documents Department
open access

EMSL and Institute for Integrated Catalysis (IIC) Catalysis Workshop

Description: Within the context of significantly accelerating scientific progress in research areas that address important societal problems, a workshop was held in November 2010 at EMSL to identify specific and topically important areas of research and capability needs in catalysis-related science.
Date: May 24, 2011
Creator: Campbell, Charles T.; Datye, Abhaya K.; Henkelman, Graeme A.; Lobo, Raul F.; Schneider, William F.; Spicer, Leonard D. et al.
Item Type: Refine your search to only Report
Partner: UNT Libraries Government Documents Department
open access

Final Report for "Investigation of reaction networks and active sites in bio-ethanol steam reforming over Co-based catalysts" with all publications attached.

Description: This was a university-based research project in support of distributed reforming production technologies for hydrogen. Our objective was to examine the steam reforming of bio-ethanol and other related bio-derived liquids over non-precious metal catalyst systems to enable small-scale distributed hydrogen production technologies from renewable sources. The study targeted development of a catalytic system that does not rely on precious metals and that can be active in the 350-550 C temperature ran… more
Date: March 31, 2011
Creator: Ozkan, Umit S.
Item Type: Refine your search to only Text
Partner: UNT Libraries Government Documents Department
open access

Neutrons for Catalysis: A Workshop on Neutron Scattering Techniques for Studies in Catalysis

Description: This report summarizes the Workshop on Neutron Scattering Techniques for Studies in Catalysis, held at the Spallation Neutron Source (SNS) at Oak Ridge National Laboratory (ORNL) on September 16 and 17, 2010. The goal of the Workshop was to bring experts in heterogeneous catalysis and biocatalysis together with neutron scattering experimenters to identify ways to attack new problems, especially Grand Challenge problems in catalysis, using neutron scattering. The Workshop locale was motivated by… more
Date: October 1, 2011
Creator: Overbury, Steven H.; Coates, Leighton; Herwig, Kenneth W. & Kidder, Michelle
Item Type: Refine your search to only Report
Partner: UNT Libraries Government Documents Department
open access

Materials Characterization Laboratory (Fact Sheet)

Description: This fact sheet describes the purpose, lab specifications, applications scenarios, and information on how to partner with NREL's Materials Characterization Laboratory at the Energy Systems Integration Facility. The Materials Characterization Laboratory at NREL's Energy Systems Integration Facility (ESIF) research focus is the physical and photoelectrochemical characterization of novel materials. In this laboratory unknown samples are characterized by identifying and quantifying molecular specie… more
Date: October 1, 2011
Item Type: Refine your search to only Report
Partner: UNT Libraries Government Documents Department
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