Siddharth Deshpande

Graduate Research Assistant

Advised by Professor Jeffrey Greeley

Professional Networks


I obtained my BS from Birla Institute of Technology and Science in India, followed by MS degree from Carnegie Mellon University, where I was co-advised by Prof. Venkat Viswanathan and Prof. John Kitchin. In 2016, I started my PhD under Prof. Jeffrey Greeley at Purdue University. In my free time, I enjoy running and playing guitar.


Project Description

My PhD thesis is geared towards using data-science and machine learning based methods in conjunction with atomic scale simulations to fundamentally understand electrified interfaces in electro-chemical devices. We develop python based algorithmic frameworks to accomplish this task, and have successfully utilized them to understand underlying atomistic phenomenon for processes ranging from heterogeneous electro-catalytic reactions to metal air batteries.

Recent Publications

  • Deshpande, S.; Greeley, J. First-Principles Analysis of Coverage, Ensemble, and Solvation Effects on Selectivity Trends in NO Electroreduction on Pt3Sn Alloys. ACS Catal. 2020, 9320–9327.
  • Deshpande, S.*; Maxson, T.*; Greeley, J. Graph Theory Approach to Determine Configurations of Multidentate and High Coverage Adsorbates for Heterogeneous Catalysis. npj Computational Materials 2020, 6 (1), 4981. *equal contributions.
  • Dionigi, F.; Zeng, Z.; Sinev, I.; Merzdorf, T.; Deshpande, S.; Lopez, M. B.; Kunze, S.; Zegkinoglou, I.; Sarodnik, H.; Fan, D.; Bergmann, A.; Drnec, J.; Araujo, J. F. de; Gliech, M.; Teschner, D.; Zhu, J.; Li, W.-X.; Greeley, J.; Cuenya, B. R.; Strasser, P. In-Situ Structure and Catalytic Mechanism of NiFe and CoFe Layered Double Hydroxides During Oxygen Evolution. Nature Communications 2020, 11 (1), 4347.
  • Warburton, R. E.; Castro, F. C.; Deshpande, S.; Madsen, K. E.; Bassett, K. L.; Reis, dos, R.; Gewirth, A. A.; Dravid, V. P.; Greeley, J. Oriented LiMn2O4 Particle Fracture From Delithiation-Driven Surface Stress. ACS Appl. Mater. Interfaces 2020, acsami.0c13305.
  • Purdy, S. C.; Seemakurthi, R. R.; Mitchell, G. M.; Davidson, M.; Lauderback, B. A.; Deshpande, S.; Wu, Z.; Wegener, E. C.; Greeley, J.; Miller, J. T. Structural Trends in the Dehydrogenation Selectivity of Palladium Alloys. Chemical Science 2020, 11 (19), 5066–5081.
  • Samira, S.*; Deshpande, S.*; Roberts, C. A.; Nacy, A. M.; Kubal, J.; Matesić, K.; Oesterling, O.; Greeley, J.; Nikolla, E. Nonprecious Metal Catalysts for Tuning Discharge Product Distribution at Solid–Solid Interfaces of Aprotic Li–O2 Batteries. Chemistry of Materials 2019, 31 (18), 7300–7310. *equal contributions.
  • Bassett, K. L.; Warburton, R. E.; Deshpande, S.; Fister, T. T.; Ta, K.; Esbenshade, J. L.; Kinaci, A.; Chan, M. K. Y.; Wiaderek, K. M.; Chapman, K. W.; Greeley, J. P.; Gewirth, A. A. Operando Observations and First-Principles Calculations of Reduced Lithium Insertion in Au-Coated LiMn2O4. Advanced Materials Interfaces 2019, 5, 1801923.
  • Yan, B.; Krishnamurthy, D.; Hendon, C. H.; Deshpande, S.; Surendranath, Y.; Viswanathan, V. Surface Restructuring of Nickel Sulfide Generates Optimally Coordinated Active Sites for Oxygen Reduction Catalysis. Joule 2017, 1 (3), 600–612.
  • Deshpande, S.; Kitchin, J. R.; Viswanathan, V. Quantifying Uncertainty in Activity Volcano Relationships for Oxygen Reduction Reaction. ACS Catal. 2016, 6 (8), 5251–5259.