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Volume 9
Journal of Bioremediation & Biodegradation
ISSN: 2155-6199
Biofuel Congress 2018 &
Biomass 2018
September 04-06, 2018
JOINT EVENT
September 04-06, 2018 | Zurich, Switzerland
13
th
Global Summit and Expo on
Biomass and Bioenergy
&
12
th
World Congress on
Biofuels and Bioenergy
Fundamental Investigations of Electrocatalyzed Transformations of Organic Compounds
Sneha A Akhade
Institute of Integrated Catalysis Pacific Northwest National Laboratory, Washington, USA
S
ustainableenergygenerationcalls for aparadigmshiftaway fromcentralized, high-temperaturecatalysis todecentralized, low-
temperature 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.
Recent Publications
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 CO
2
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
CO
2
electroreduction on late transition metals. Physical Chemistry Chemical Physics, 16(38), 20429-20435.1
Biography
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.
sneha.akhade@pnnl.govSneha A. Akhade, J Bioremediat Biodegrad 2018, Volume 9
DOI: 10.4172/2155-6199-C1-014