Background

I’m from a town named Pune, located in the Western Part of India. I received my Bachelor's degree from Institute of Chemical Technology (ICT), Mumbai and am currently pursuing a PhD with Professor Jeffrey Greeley. In my free time, I like to play ping pong, paint and dance.

Education

• Purdue University, Ph.D. Chemical Engineering (2018 – Present)
• Institute of Chemical Technology, B.S. Chemical Engineering (2018)

Experience

• In-plant Summer Intern (2017) | Hikal, Mumbai
• Undergraduate Summer Researcher (2016) | Department of Chemical Engineering, Indian Institute of Technology (IIT) Mumbai,

Awards

• Kokes Award, 28th North American Catalysis Society (2023)
• Best Oral Talk, Fuel Cells Gordon Research Seminar (2022)
• 2nd Prize, Biotechnology Entrepreneurship Student Team, India (2018)
• Ambuja Cement Best Home Paper/Project Award, ICT Mumbai (2018)
• National Talent Search Scholarship, Gov. of India (2010-2018)

Project Description

My PhD thesis involves ab-initio (first principles) atomistic scale modeling of electrochemical reactions at solid-liquid interfaces, with relevance to energy conversion and environmental protection. Focus is on computationally investigating catalyst morphology under reaction conditions, tying these structural insights to experimentally observed catalyst activity and stability, and modeling reaction pathways and kinetics. Chemistries and materials studied include: oxygen reduction reaction on Fe-N-C catalysts, platinum stepped surfaces; carbon dioxide reduction on copper catalysts and oxygen evolution reaction on iridium and ruthenium oxides. High coverage and mixed coverage reactant intermediate configurations are rigorously sampled with graph theory and evolutionary algorithms, enabling accommodation of adsorbate-adsorbate interactions, and an in-house ab-initio molecular dynamics-based theory is used to accommodate adsorbate-solvent interactions for these systems.

Publications

• Morankar A., Deshpande S., Zeng Z., Atanassov P., Greeley J., A first principles analysis of potential-dependent structural evolution of active sites in Fe-N-C catalysts, PNAS, 2023.
• Morankar A.*, Chun H.*, Zeng Z., Greeley J., Solvation enthalpy determination for aqueous-phase reaction adsorbates using ab initio molecular dynamics-based structure sampling, JPhysChemC, 2024.
• Morankar A., Atanassov P., Greeley J., Hydrogen peroxide-induced overoxidation of Fe-N-C catalysts ChemPhysChem, 2024 (Special Issue, in honor of Prof. Jens Norskov).

Presentations

• Morankar A., Deshpande S. Zeng Z., McNarney A., Atanassov P., Greeley J., “Elucidating effects of interfacial potential, high coverage, solvation and interlayer interactions on in-situ structure, stability and activity of Fe-N-C catalysts during ORR”, Fuel Cells Gordon Research Conference (2022), Smithfield, RI (invited oral).
• Morankar A., Atanassov P., Greeley J., “Over-oxidative effects of the side-product, hydrogen peroxide, on the NPGM-based Fe-N-C Catalysts during ORR”, NAM (2023), Providence, RI.
• Morankar A., Zeng Z., Greeley J., “Understanding the in-situ structure of iridium oxide single crystal surfaces during OER”, ACS Spring (2023), Indianapolis, IN.
• Morankar A., Deshpande S. Zeng Z., McNarney A., Atanassov P., Greeley J., “Elucidating effects of potential, hydrogen peroxide, and interlayer interactions on site structure, stability, and activity of Fe-N-C catalysts for electrochemical O2 reduction in acidic media”, NAM (2022), New York, NY.
• Morankar A.*, Chun H.*, Zeng Z., Greeley J., “First principles approach of solvation energy calculations for aqueous-phase reaction adsorbates using ab-initio molecular dynamic simulations”, ACS Fall (2022), Chicago, IL.
• Morankar A., Deshpande S., Greeley J., “Determining Effects of Interfacial Potential, pH and High Coverages on in-Situ Structure for CO2 Reduction on Cu(100)”, AIChE (2022), Phoenix, AZ.