A5025739186- Catalytic Processes in Materials Science
- Ruminant Nutrition and Digestive Physiology
- Catalysis and Oxidation Reactions
- Genetic and phenotypic traits in livestock
- Animal Nutrition and Physiology
- Machine Learning in Materials Science
- Analytical Chemistry and Chromatography
- Graphene research and applications
- Gene Regulatory Network Analysis
- Computational Drug Discovery Methods
- Diamond and Carbon-based Materials Research
- Advanced Control Systems Optimization
- Catalysis and Hydrodesulfurization Studies
- Agriculture Sustainability and Environmental Impact
- Electrocatalysts for Energy Conversion
- Fault Detection and Control Systems
- CO2 Reduction Techniques and Catalysts
- Reproductive Physiology in Livestock
- Nuclear reactor physics and engineering
- Zeolite Catalysis and Synthesis
- Catalysts for Methane Reforming
- Metabolomics and Mass Spectrometry Studies
- Agronomic Practices and Intercropping Systems
- Meat and Animal Product Quality
University of Delaware
1997-2023
Institute of Animal Sciences
2000
Oxygen-containing carbons are promising supports and metal-free catalysts for many reactions. However, distinguishing the role of various oxygen functional groups quantifying tuning each functionality is still difficult. Here we investigate Brønsted acidic oxygen-containing by synthesizing a diverse library materials. By combining acid-catalyzed elimination probe chemistry, comprehensive surface characterizations, 15N isotopically labeled acetonitrile adsorption coupled with magic-angle...
Abstract Infrared (IR) spectra of adsorbate vibrational modes are sensitive to adsorbate/metal interactions, accurate, and easily obtainable in-situ or operando. While they the gold standards for characterizing single-crystals large nanoparticles, analogous highly dispersed heterogeneous catalysts consisting single-atoms ultra-small clusters lacking. Here, we combine data-based approaches with physics-driven surrogate models generate synthetic IR from first-principles. We bypass vast...
Mechanistic modeling is a cornerstone of catalyst development generally conducted with microkinetic models or density functional theory-based energy profiles. We extend the span model homogeneous catalysis to heterogeneous systems by introducing modified analysis (MESA) implementing collision theory and gas-phase concentration effects. determine analytically turnover frequencies, coverages, rate-determining steps, apparent activation energies, reaction orders in agreement kinetic Monte Carlo...
Reaction networks are identified with active learning design of experiments using Bayesian statistics and Boolean principles in a generalizable methodology.
Mechanistic modeling provides vital insights into catalytic reactions. To analyze complex reaction networks with parallel pathways, we leverage the graph theory approach of Energy Span Model (ESM) to develop a modified energy span analysis (MESA). A new method cycle plots is proposed perform pathways visually. We demonstrate this on two published models: one describing carbon monoxide oxidation and other simulating ethylene conversion propanal via hydroformylation or ethane hydrogenation....