Fundamental Investigations Of Electrocatalyzed Transformations Of Organic Compounds | 93510
Journal of Bioremediation & Biodegradation
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Sustainable energy generation calls for a paradigm shift away from centralized, high-temperature catalysis to decentralized, lowtemperature
conversions that can be powered using replenishable, renewable energy sources. Electrocatalytic conversion of
biomass derived feedstocks offers a promising avenue to effectively allow carbon recycling of distributed, energypoor resources
using underutilized energy resources. To retain economic viability of this target technology, rational design of electrocatalysts
with high activity and selectivity towards producing value-added chemicals and fuels is necessary. Despite extensive research
done in electrocatalysis, there exists a lack of mechanistic exploration and molecular-scale understanding of electrocatalytic
conversion of organic compounds specifically pertaining to biomass feedstocks. Moreover, these reactions occur at the
solvated electrode-electrolyte interface where complex interactions between the electrode and solvent molecules have a critical
influence on the reaction chemistry. In this talk, we address the confluent influence of the solvent distribution and the charged
metal electrode on the reaction intermediates and their capacity to undergo reduction/hydrogenation. Results obtained using
density functional theory (DFT) calculations and molecular dynamics (MD) simulations will be presented to demonstrate
our efforts in securing molecular-scale representations of the structural/electronic properties of the electrochemical interface
and the reaction energetics of target organic compounds. The inferences drawn will be used to postulate design criteria for
electrocatalytic conversion of organic compounds from an experimental and theoretical perspective.
1. Liang, T., Antony, A. C., Akhade, S. A., Janik, M. J., & Sinnott, S. B. (2017). Applied Potentials in Variable Charge Reactive
Force Fields for Electrochemical Systems. The Journal of Physical Chemistry A Article ASAP
2. Akhade, S. A., Bernstein, N. J., Esopi, M. R., Regula, M. J., & Janik, M. J. (2017). A simple method to approximate electrode
potential-dependent activation energies using density functional theory. Catalysis Today, 288, 63-73.
3. Akhade, S. A., McCrum, I. T., & Janik, M. J. (2016). The impact of specifically adsorbed ions on the copper-Catalyzed
electroreduction of CO2. Journal of the Electrochemical Society, 163(6), F477-F484.
4. Akhade, S. A., Luo, W., Nie, X., Asthagiri, A., & Janik, M. J. (2016). Theoretical insight on reactivity trends in CO2
electroreduction across transition metals. Catalysis Science & Technology, 6(4), 1042-1053.
5. Akhade, S. A., Luo, W., Nie, X., Bernstein, N. J., Asthagiri, A., & Janik, M. J. (2014). Poisoning effect of adsorbed CO during
CO2 electroreduction on late transition metals. Physical Chemistry Chemical Physics, 16(38), 20429-20435.1
Dr. Sneha Akhade completed her Ph.D. in Chemical Engineering from Penn State University in 2016 and obtained a M.S. from Carnegie Mellon University. She is currently a postdoctoral research associate at the Pacific Northwest National Laboratory and works across theory and experiment to investigate electrocatalysis at a fundamental and applied scale. Her research interests broadly include catalysis, fuel cells and batteries, high-throughput computational screening and rational design of materials for alternative energy storage and conversion technologies.