A5007577703- Electrocatalysts for Energy Conversion
- Catalytic Processes in Materials Science
- Fuel Cells and Related Materials
- Advanced battery technologies research
- Electrochemical Analysis and Applications
- Energy, Environment, and Transportation Policies
- Catalysis and Hydrodesulfurization Studies
- Catalysts for Methane Reforming
- Energy, Environment, Economic Growth
- Catalysis for Biomass Conversion
- Catalysis and Oxidation Reactions
- Process Optimization and Integration
- Molecular Junctions and Nanostructures
- Advanced Photocatalysis Techniques
- Ammonia Synthesis and Nitrogen Reduction
- Copper-based nanomaterials and applications
- Biofuel production and bioconversion
- Hybrid Renewable Energy Systems
University of Wisconsin–Madison
2019-2025
Madison Group (United States)
2019
Hydrogen fuel cells have drawn increasing attention as one of the most promising next-generation power sources for future automotive transportation. Developing efficient, durable, and low-cost electrocatalysts, to accelerate sluggish oxygen reduction reaction (ORR) kinetics, is urgently needed advance cell technologies. Herein, we report on metal–organic frameworks-derived nonprecious dual metal single-atom catalysts (SACs) (Zn/Co–N–C), consisting Co–N4 Zn–N4 local structures. These...
Graphene-based single-atom catalysts are promising alternatives to platinum-based for fuel cell applications. Different transition metals have been screened using electronic structure methods by estimating onset potentials from the most endergonic elementary reaction step. We calculate oxygen reduction on metal atoms embedded in N-substituted graphene di-vacancies virtue of first-principles-informed microkinetic analysis. find that more oxophilic (Cr, Fe, Mn, and Ru), purely thermodynamic...
Single-atom transition metals embedded in nitrogen-doped graphene have emerged as promising electrocatalysts due to their high activity and low material cost. These materials been shown catalyze a variety of electrochemical reactions, but active sites under reaction conditions remain poorly understood. Using first-principles density functional theory calculations, we develop pH-dependent microkinetic model evaluate the relative performance metal catalysts fourfold N-substituted double carbon...
Exploiting the dynamics of electricity markets can make hydrogen production cost-competitive and this lead to viable alternatives electrify methanol production.
We have developed lumped reaction schemes to optimize the yields of products from selective hydrogenations HAH, a biomass-derived platform chemical produced by two-step aldol condensations 5-hydroxymethyl furfural (H) with acetone (A). Reaction consisting 7, 9, and 11 steps were examined describe rates formation observed intermediates for hydrogenation HAH over Ru Pd catalysts, 3-step scheme was studied Cu catalysts. Rate constants activation energies calculated using these schemes, we then...
Transition-metal atoms embedded in nitrogen-doped graphene can be used for electrocatalytic water splitting, but there are open questions regarding the identity of active site.
We investigate the economic viability of integrating flexible electrolysis units to produce hydrogen in methanol synthesis processes. Specifically, we whether this approach can help reduce production costs by strategically exploiting dynamics electricity markets. Our study integrates high-fidelity process simulations, optimization tools, and microkinetic modeling (informed density functional theory) conduct detailed techno-economic analyses compare performance against traditional processes...
We investigate the economic viability of integrating flexible electrolysis units to produce hydrogen in methanol synthesis processes. Specifically, we whether this approach can help reduce production costs by strategically exploiting dynamics electricity markets. Our study integrates high-fidelity process simulations, optimization tools, and microkinetic modeling (informed density functional theory) conduct detailed techno-economic analyses compare performance against traditional processes...