Contact information: Lawrence Livermore National Laboratory 7000 East Avenue, L-413 Livermore, CA 94550 email:   akhade1@llnl.gov phone:  925-423-8347 Google Scholar profile ResearchGate profile

Education:

• Ph.D. in Chemical Engineering, Pennsylvania State University, 2016
• M.S. in Chemical Engineering, Carnegie Mellon University, 2011
• B.S. in Biotechnology, Manipal University, 2009

Research interests:

Electrocatalytic conversion of CO₂ and biomass, tuning material properties of fuel cells and Li-ion battery components, high-throughput computational screening and rational design of materials for alternative energy storage and conversion technologies

Dr. Sneha Akhade works across theory and experiment to investigate electrocatalysis at a fundamental and applied scale. Sneha uses molecular simulation techniques towards mechanistic determination of relevant electrocatalytic reactions, macro- and micro-kinetic modeling and examining electrochemical interfacial phenomena. She has been involved in electrocatalyst screening and testing of modular bench-scale batch and flow reactors.

Selected recent publications:

CO₂ electroreduction

• Akhade, S. A., Luo, W., Nie, X., Bernstein, N. J., Asthagiri, A., & Janik, M. J., “Poisoning effect of adsorbed CO during CO₂ electroreduction on late transition metals,” Phys. Chem. Chem. Phys. 16(38), 20429 (2014).
• Akhade, S. A., McCrum, I. T., & Janik, M. J., “The impact of specifically adsorbed ions on the copper catalyzed electroreduction of CO₂,” J. Electrochem Soc. 163(6), 477 (2016).
• Akhade, S. A., Luo, W., Nie, X., Asthagiri, A., & Janik, M. J., “Theoretical insight on reactivity trends in CO₂ electroreduction across transition metals,” Catal. Sci. Technol. 6(4), 1042 (2016).
• Bernstein, N. J., Akhade, S. A., & Janik, M. J., “Density functional theory study of carbon dioxide electrochemical reduction on the Fe (100) surface,” Phys. Chem. Chem. Phys. 16(27), 13708 (2014).
• McCrum, I. T., Akhade, S. A., & Janik, M. J., “Electrochemical specific adsorption of halides on Cu 111, 100, and 211: A Density Functional Theory study,” Electrochimica Acta 173, 302 (2015).

Electrocatalytic biomass upgrading

• Cantu, D. C., Padmaperuma, A.B., Nguyen, M. T., Akhade, S. A., Yoon, Y., Wang, Y. G., Lee, M. S., Glezakou, V. A., Rousseau, R., & Lilga M. A. “A combined experimental and theoretical study on the activity and selectivity of the electrocatalytic hydrogenation of aldehydes,” ACS Catalysis 8(8), 7645 (2018).
• Yang, G., Akhade, S. A., Chen, X., Liu, Y., Lee, M. S., Glezakou, V. A., Rousseau, R., & Lercher, J. A. “The Nature of Hydrogen Adsorption on Platinum in the Aqueous Phase,” Angew. Chemie Intl. Ed. 58(11), 3527 (2019).
• Nguyen, M. T., Akhade, S. A., Cantu, D. C., Lee, M. S., Glezakou, V. A., & Rousseau, R. “Electro-reduction of organics on metal cathodes: A multiscale-modeling study of benzaldehyde on Au (111),” Catalysis Today In Press, (2019).
• Singh, N., Lee, M. S., Akhade, S. A., Cheng, G., Camaioni, D. M., Gutiérrez, O. Y.,Glezakou, V. A., Rousseau, R., & Lercher, J. A., & Campbell, C. T. “ Impact of pH on Aqueous-Phase Phenol Hydrogenation Catalyzed by Carbon-Supported Pt and Rh,” ACS Catalysis 9(2), 1120 (2018).

Electrochemical interface development

• Akhade, S. A., Bernstein, N. J., Esopi, M. R., Regula M. J., and Janik, M. J. “A simple method to approximate electrode potential-dependent activation energies using Density Functional Theory,” Catalysis Today 288(63), (2017)
• Liang, T., Antony, A. C., Akhade, S. A., Janik, M. J., & Sinnott, S. B. “Applied Potentials in Variable Charge Reactive Force Fields for Electrochemical Systems,” Journal of Physical Chemistry A 122(2), 631 (2017)
• Akhade, S. A., Nidzyn, R. M., Rostamikia, G., & Janik, M. J., “Using Brønsted-Evans-Polanyi relations to predict electrode potential-dependent activation energies,” Catalysis Today 312, 82 (2018)
• Antony, A. C., Liang, T., Akhade, S. A., Maranas, J. K., Janik, M. J., & Sinnott, S. B., “Effect of surface chemistry on water interaction with Cu (111) ,” Langmuir 32, 8061 (2016)
• Antony, A. C., Akhade, S. A., Lu, Z., Liang, T., Janik, M. J., Phillpot, S. R., & Sinnott, S. B., “Charge optimized many body (COMB) potentials for Pt and Au,” J. Physics: Condensed Matter 29(22), 225901 (2017)

Battery/Fuel cells

• Kozinsky, B., Akhade, S. A., Hirel, P., Hashibon, A., Elsässer, C., Mehta, P., & Eisele, U., “Effects of sublattice symmetry and frustration on ionic transport in garnet solid electrolytes,” Phys. Rev. Lett. 116(5), 055901 (2016)
• Akhade, S. A., & Kitchin J. R., “Effect of strain, d-band filling and oxidation state on the surface reactivity of 3d perovskite surfaces,” J. Chem. Phys. 137(8), 084703 (2011)
• Akhade, S. A., & Kitchin J. R., “Effect of strain, d-band filling, and oxidation state on the bulk electronic structure of cubic 3d perovskites,” J. Chem. Phys. 135(10), 104702 (2011)