Publications
PUBLICATIONS († equal contribution, * corresponding authors)
Data science and machine learning applications to atomic scale simulations:
1. Ghanekar P.†; Deshpande S.†*; Greeley, J.* Adsorbate chemical environment-based machine learning framework for heterogeneous catalysis. Nature Communications 2022, 13, 5788. (Highlighted in Purdue Chemical Engineering news)
2. Deshpande, S.†; Maxson, T.†; Greeley, J.* Graph Theory Approach to Determine Configurations of Multidentate and High Coverage Adsorbates for Heterogeneous Catalysis. Nature partner journals Computational Materials 2020, 6, 79.
Heterogeneous electrocatalytic processes:
3. Deshpande, S.; Greeley, J.* First-Principles Analysis of Coverage, Ensemble, and Solvation Effects on Selectivity Trends in NO Electroreduction on Pt3Sn Alloys. ACS Catalysis 2020, 10 (16), 9320–9327.
4. Deshpande, S.; Kitchin, J. R.; Viswanathan, V.* Quantifying Uncertainty in Activity Volcano Relationships for Oxygen Reduction Reaction. ACS Catalysis 2016, 6 (8), 5251–5259.
5. 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.
6. 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.
Li-ion and next-generation batteries:
7. 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.
8. Samira, S.†; Deshpande, S.†; Greeley, J.*; Nikolla, E.* Aprotic Alkali Metal–O2 Batteries: Role of Cathode Surface-Mediated Processes and Heterogeneous Electrocatalysis. ACS Energy Letters 2021, 6 (2), 665–674.
9. 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.
10. Warburton, R. E.; Castro, F. C.; Deshpande, S.; Madsen, K. E.; Bassett, K. L.; Reis, R. dos; Gewirth, A. A.; Dravid, V. P.; Greeley, J.* Oriented LiMn2O4 Particle Fracture from Delithiation-Driven Surface Stress. ACS Applied Materials & Interfaces 2020, 12 (43), 49182–49191.
Other publications:
11. 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.
Submitted manuscripts (drafts available on request):
1. Denny S. †; Deshpande S. †; Lin Z. †; Porter W.; Rykov S.; Batchu S.; Caratzoulas S.; Vlachos D.*; Chen J.* Ring-opening of tetrahydrofurfuryl alcohol over WOx-modified Pt(111) surfaces.
2. Deshpande S.; Greeley, J.* Elucidating Selectivity Determining Elementary Steps for Ethanol Electrooxidation on Pt(100) via Combined Molecular Dynamics and DFT Analysis.
3. Seemakurti R. †; Deshpande S. †; Dean D. †; Muhlenkamp J.; Alcala R.; Jeffries A.; Clarke R.; Chavan E.; Senyk J.; Xu Y.; Serban A.; O’Brien C.; Datye A.; Hicks J.; Miller J.; Greeley J.* An algorithmic high throughput framework driven by mechanistic insights and graph-theory based methods to identify selective propane dehydrogenation catalysts.
4. Goculdas, T.; Deshpande S.; Zheng W.; Gorte R.; Sadula S.; Vlachos D.* Highly Selective Cross Ketonization of Renewable Acids over Magnesium Oxide.