Publications

You can also find my articles on my Google Scholar profile.

• Engineering Solid Electrolyte Interphase Composition by Assessing Decomposition Pathways of Fluorinated Organic Solvents in Lithium Metal Batteries.
  Accepted in Journal of The Electrochemical Society (2020).
  I brought in the perspective of electrode potential as an additional control variable for electrolyte degradation by leveraging design principles from electrocatalysis.
  
  
• Engineering Three-Dimensional (3D) Out-of-Plane Graphene Edge Sites for Highly-Selective Two-Electron Oxygen Reduction Electrocatalysis. (joint lead author)
  Published in ACS Catalysis (2020).[link]
  I identified the potential active sites using DFT calculations and developed a highly-interpretable geometric descriptor for predicting activity on C-based materials.
  
  
• The Role of Uncertainty Quantification and Propagation in Accelerating the Discovery of Electrochemical Functional Materials. (joint lead author)
  Published in MRS Bulletin (2019).[link]
  I provided an overview of my work on descriptor selection rules for robust activity and selectivity predictions.
  
  
• Quantifying Robustness of DFT Predicted Pathways and Activity Determining Elementary Steps for Electrochemical Reactions.
  Published in Journal of Chemical Physics (2019).[link]
  Put forth classification efficiency, a novel metric that quantifies the ability of a descriptor to robustly identify the underlying reaction mechanism (and the associated limiting step).
  
  
• Accelerating Energy Materials Discovery and Optimization through Machine Learning based Approaches. (lead author)
  Published in ACS Energy Letters (2018). [link]
  This viewpoint collates my thoughts and those from leading researchers in the area of machine learning for materials discovery on approaches to accelerate the field.
  
  
• Quantifying Confidence in Density Functional Theory Predicted Surface Pourbaix Diagrams at Solid-Liquid Interfaces and its Implications for Electrochemical Processes.
  Published in Langmuir (2018). [link]
  This article adds "confidence level" as a new dimension to Pourbaix diagrams, which are typically used to understand the state of a solid-liquid interface.
  
  
• Quantifying Confidence in DFT Predicted Surface Pourbaix Diagrams and Associated Reaction Pathways for Chlorine Evolution.
  Published in ACS Catalysis (2018). [link]
  This work i) provides descriptor selection criteria from the standpoint of most robustly predicting reactivity when the intended product can occur through different pathways that all have different reaction intermediates, and ii) identifies the likely reaction pathway.
  
  
• Exploring MXenes as Cathodes for Non Aqueous Lithium Oxygen Batteries: Design Rules for Selectively Nucleating Li₂O₂.
  Published in ChemSusChem (2018). [link]
  Provides rationale to pick specific MXenes such that the desired reaction selectively occurs.
  
  
• Maximal predictability approach for identifying the right descriptors for electrocatalytic reactions. (joint lead author)
  Published in Journal of Physical Chemistry Letters (2018).[link]
  I put forth prediction effiency, a novel metric that quantifies the ability of a descriptor to robustly predict the activity.
  
  
• Towards Synergistic Electrode-Electrolyte Design Principles for Nonaqueous Li-O₂ batteries.
  Published in Topics in Currrent Chemistry (2018). [link]
  I proposed design rules for cathode material selection such that rechargeable chemistry is enabled while suppressing undesired interfacial decomposition products.
  
  
• Surface Restructuring of Nickel Sulfide Generates Optimally Coordinated Active Sites for Oxygen Reduction Catalysis. (joint lead author)
  Published in Joule (2017). [journal link]    [article highlight]
  I identified the likely active site responsible for high activity and proposed an extremely simple geometric descriptor for the electrocatalytic activity (see article highlight).
  
  
• Universality in Nonaqueous Alkali Oxygen reduction on Metal Surfaces: Implications for Li-O₂ and Na-O₂ Batteries. (lead author)
  Published in ACS Energy Letters (2016). [link]
  I identified promising transition-metal cathode candidates that can facilitate rechargeable chemistry.

</ul> (^†equal contribution) Note: The material on this website is intended for the private use of individual scholars. It is not for commercial use or for financial gain. Some of the material is protected by copyright. Requests for permission to make public use of any of the papers, or the material therein, should be sought from the copyright holder/original publisher, or from the authors, as appropriate.

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