Characterization of Selective Solid Acid Catalysts Towards the Rational Design of Catalytic Reactions

EPA Grant Number: R825370C056
Subproject: this is subproject number 056 , established and managed by the Center Director under grant R825370
(EPA does not fund or establish subprojects; EPA awards and manages the overall grant for this center).

Center: EERC - National Center for Clean Industrial and Treatment Technologies (CenCITT)
Center Director: Crittenden, John C.
Title: Characterization of Selective Solid Acid Catalysts Towards the Rational Design of Catalytic Reactions
Investigators: Cortright, Randy D. , Dumesic, James A. , Rudd, Dale F.
Institution: University of Wisconsin - Madison , Michigan Technological University
Current Institution: University of Wisconsin - Madison
EPA Project Officer: Klieforth, Barbara I
Project Period:    
RFA: Exploratory Environmental Research Centers (1992) RFA Text |  Recipients Lists
Research Category: Center for Clean Industrial and Treatment Technologies (CenCITT) , Targeted Research

Objective:

The goal of this project is the linking of microkinetic analysis and computational chemistry for the investigation of catalytic chemistry at the molecular level. Initially, this project investigated the interactions of hydrocarbons with solid-acid catalysts, but the scope of this project has been expanded to investigate the interactions of hydrocarbons and oxygenated hydrocarbons on supported metals catalysts.

Approach:

We proposed an investigation that involves the combination of results from spectroscopic, microcalorimetric, kinetic, and quantum chemical studies to describe the interaction of gaseous molecules with catalytic sites. Structural, chemical, and catalytic information about the catalytic sites may be obtained from the combination of results from spectroscopic, microcalorimetric, and kinetic studies. Quantum chemistry techniques may be used to predict properties such as molecular energies and structures, vibrational frequencies, bond and reaction energies, as well as reaction pathways.

Importantly, these techniques may be applied to stable structures (i.e., consisting of all positive eigenvalues for force-constants) and to transition states (i.e., consisting of one negative eigenvalue for force-constants). In general, these calculations may be calibrated using spectroscopic and microcalorimetric measurements that determine the bond energies and structures of stable probe molecules on catalyst surfaces. The quantum mechanical calculations can then be used to predict the bond energies of reactive intermediates and transition states that cannot be measured directly.

Rationale:

This project is part of a long-range research campaign to develop principles for the rational design of economically and environmentally sustainable catalytic reactions. The campaign involves two phases: 1) the development of the field of microkinetics of heterogeneous catalysis to elucidate the essential catalytic chemistry of existing heterogeneous catalysts and 2) the application of principles of computational chemistry to explore for new and improved catalysts. This research seeks to further develop the linking of microkinetic analysis and computational chemistry and use the resulting principles for the rational design of new catalytic systems.

Publications and Presentations:

Publications have been submitted on this subproject: View all 8 publications for this subprojectView all 157 publications for this center

Journal Articles:

Journal Articles have been submitted on this subproject: View all 8 journal articles for this subprojectView all 36 journal articles for this center

Supplemental Keywords:

RFA, Scientific Discipline, Air, Ecosystem Protection/Environmental Exposure & Risk, Sustainable Industry/Business, Chemical Engineering, cleaner production/pollution prevention, Environmental Chemistry, Sustainable Environment, Chemistry, Technology for Sustainable Environment, Monitoring/Modeling, New/Innovative technologies, Engineering, Engineering, Chemistry, & Physics, metal catalysts, hydrocarbon, catalyst, solid-catalyzed reactions, catalysts, kinetic models, hydrocarbons, pollution prevention, catalysis, heterogeneous catalysts


Main Center Abstract and Reports:

R825370    EERC - National Center for Clean Industrial and Treatment Technologies (CenCITT)

Subprojects under this Center: (EPA does not fund or establish subprojects; EPA awards and manages the overall grant for this center).
R825370C032 Means for Producing an Entirely New Generation of Lignin-Based Plastics
R825370C042 Environmentally Conscious Design for Construction
R825370C046 Clean Process Advisory System (CPAS) Core Activities
R825370C048 Investigation of the Partial Oxidation of Methane to Methanol in a Simulated Countercurrent Moving Bed Reactor
R825370C054 Predictive Tool for Ultrafiltration Performance
R825370C055 Heuristic Reactor Design for Clean Synthesis and Processing - Separative Reactors
R825370C056 Characterization of Selective Solid Acid Catalysts Towards the Rational Design of Catalytic Reactions
R825370C057 Environmentally Conscious Manufacturing: Prediction of Processing Waste Streams for Discrete Products
R825370C064 The Physical Properties Management System (PPMS™): A P2 Engineering Aid to Support Process Design and Analysis
R825370C065 Development and Testing of Pollution Prevention Design Aids for Process Analysis and Decision Making
R825370C066 Design Tools for Chemical Process Safety: Accident Probability
R825370C067 Environmentally Conscious Manufacturing: Design for Disassembly (DFD) in De-Manufacturing of Products
R825370C068 An Economic Comparison of Wet and Dry Machining
R825370C069 In-Line Copper Recovery Technology
R825370C070 Selective Catalytic Hydrogenation of Lactic Acid
R825370C071 Biosynthesis of Polyhydroxyalkanoate Polymers from Industrial Wastewater
R825370C072 Tin Zeolites for Partial Oxidation Catalysis
R825370C073 Development of a High Performance Photocatalytic Reactor System for the Production of Methanol from Methane in the Gas Phase
R825370C074 Recovery of Waste Polymer Generated by Lost Foam Technology in the Metal Casting Industry
R825370C075 Industrial Implementation of the P2 Framework
R825370C076 Establishing Automated Linkages Between Existing P2-Related Software Design Tools
R825370C077 Integrated Applications of the Clean Process Advisory System to P2-Conscious Process Analysis and Improvement
R825370C078 Development of Environmental Indices for Green Chemical Production and Use