Intelligent Electrochemical Energy (IE²) Lab

IE^2

Publications

5 min read

Note:

  1. † denotes equal contribution
  2. * denotes corresponding authorship

Preprints & manuscripts under review

  1. R. Kumar, K.-H. Wang, Z. Umlauf, C. V. Amanchukwu. “ElectroNN: Interpretable Deep Learning Framework for Accurate Property Prediction and Generation of Electrolytes.” (In preparation)

  2. J. Kim, K.-H. Wang, R. Kumar, P. Ma, C. V. Amanchukwu. “Generative Electrolyte Solvent and Formulation Discovery.” (Under revision at JACS Au)

Peer-reviewed articles (as Ph.D/postdoc)

2026

  1. R. Kumar†, K.-H. Wang†, C. V. Amanchukwu. “Using Electrolyte Solvent Embeddings to Guide Battery Electrolyte Discovery.” Mol. Syst. Des. Eng. (2026). DOI

2025

  1. P. Ma†, R. Kumar†, K.-H. Wang, C. V. Amanchukwu. “Active learning accelerates electrolyte solvent screening for anode-free lithium metal batteries.” Nat. Commun. 16, 8396 (2025). DOI

  2. H. Fejzic, R. Kumar, R. J. Gomes, L. He, T. J. Houser, J. Kim, N. Molten, C. V. Amanchukwu. “Water Clustering Modulates Activity and Enables Hydrogenated Product Formation during Carbon Monoxide Electroreduction in Aprotic Media.” J. Am. Chem. Soc. 147, 18445-18459 (2025). DOI

  3. R. Kumar, M. C. Vu, P. Ma, C. V. Amanchukwu. “Electrolytomics: A Unified Big Data Approach for Electrolyte Design and Discovery.” Chem. Mater. 37, 2720-2734 (2025). DOI

2024

  1. R. J. Gomes, R. Kumar, H. Fejzic, B. Sarkar, I. Roy, C. V. Amanchukwu. “Modulating Water Hydrogen Bonding within a Nonaqueous Environment Controls its Reactivity in Electrochemical Transformations” Nat. Catal. 7, 689-701 (2024). DOI

  2. E. S. Doyle, P. Mirmira, P. Ma, M. C. Vu, T. Hixson-Wells, R. Kumar, C. V. Amanchukwu. “Phase Morphology Dependence of Ionic Conductivity and Oxidative Stability in Fluorinated Ether Solid-State Electrolytes.” Chem. Mater. 36, 5063-5076 (2024). DOI

  3. P. Ma, R. Kumar, M. C. Vu, K.-H. Wang, P. Mirmira, C. V. Amanchuwku. “Fluorination promotes lithium salt dissolution in borate esters for lithium metal batteries.” J. Mater. Chem. A 12, 2479-2490 (2024). DOI

2022

  1. P. V. Sarma†, R. Nadarajan†, R. Kumar, R. M. Patinharayil, N. Biju, S. Narayanan, G. Gao, C. S. Tiwary, M. Thalakulam, R. Kini, A. K. Singh, P. M. Ajayan, M. Shaijumon. “Growth of Highly Crystalline Ultrathin Two-Dimensional Selenene.” 2D Mater. 9, 045004 (2022). DOI

  2. R. Das, S. Sarkar, R. Kumar, S. D. Ramarao, A. Cherevotan, M. Jasil, C. P. Vinod, A. K. Singh, S. C. Peter. “Noble-Metal-Free Heterojunction Photocatalyst for Selective CO₂ Reduction to Methane upon Induced Strain Relaxation.” ACS Catal. 12, 687-697 (2022). DOI

  3. L. Sharma†, N. K. Katiyar†, A. Parui†, R. Das, R. Kumar, C. S. Tiwary, A. K. Singh, Aditi Halder, Krishanu Biswas. “Low-Cost High Entropy Alloy (HEA) for High-Efficiency Oxygen Evolution Reaction (OER).” Nano Res. 15, 4799-4806 (2022). DOI

2021

  1. R. Kumar, A. K. Singh. “Chemical Hardness-Driven Interpretable Machine Learning for Rapid Search of Photocatalysts.” NPJ Comput. Mater. 7, 1-13 (2021). DOI

  2. S. Agarwal, R. Kumar, R. Arya, A. K. Singh. “Rational Design of Single-Atom Catalysts for Enhanced Electrocatalytic Nitrogen Reduction Reaction.” J. Phys. Chem. C 125, 12585–12593 (2021). DOI

2020

  1. R. Kumar, A. K. Singh. “Electronic Structure Based Intuitive Design Principle of Single-Atom Catalysts for Efficient Electrolytic Nitrogen Reduction.” ChemCatChem 12, 5456–5464 (2020). DOI

  2. R. Nandan, R. Hemam, R. Kumar, A. K. Singh, C. Srivastava, K. K. Nanda. “Inner Sphere Electron Transfer Promotion on Homogeneously Dispersed Fe-Nₓ Centres for Energy Efficient Oxygen Reduction Reaction.” ACS Appl. Mater. Interfaces 12, 36026–36039 (2020). DOI

  3. P. Sarma, T. V. Vineesh, R. Kumar, V. Sreepal, A. K. Singh, M. Shaijumon. “Nanostructured Tungsten Oxysulfide as an Efficient Electrocatalyst for Hydrogen Evolution Reaction.” ACS Catal. 10, 6753–6762 (2020). DOI

  4. K. Urs†, N. K. Katiyar†, R. Kumar, K. Bishwas, A. K. Singh, C. S. Tiwary, V. B. Kamble. “Multi-component (Ag-Au-Cu-Pd-Pt) Alloy Nanoparticles Decorated p-type 2D-Molybdenum Disulphide (MoS₂) for Enhanced Hydrogen Sensing” Nanoscale 12, 11830–11841 (2020). DOI

  5. N. K. Katiyar†, S. Nellaiappan†, R. Kumar†, K. D. Malviya, K. G. Pradeep, A. K. Singh, S. Sharma, C. S. Tiwary, K. Bishwas. “Formic Acid and Methanol Electro-oxidation and Counter Hydrogen Production Using Nano High Entropy Catalyst.” Mater. Today Ener. 16, 100393 (2020). DOI

  6. S. Nellaiappan†, N. K. Katiyar†, R. Kumar†, A. Parui, K. D. Malviya, K. G. Pradeep, A. K. Singh, S. Sharma, C. S. Tiwary, K. Bishwas. “High-Entropy Alloys as Catalysts for the CO₂ and CO Reduction Reactions: Experimental Realization.” ACS Catal. 10, 3658–3663 (2020). DOI

  7. S. Nellaiappan, R. Kumar, S. C., S Irusta, J. A. Hachtel, J. C. Idrobo, A. K. Singh, C. S. Tiwary, S. Sharma. “Electroreduction of Carbon Dioxide into Selective Hydrocarbon at Low Overpotential using Isomorphic Atomic Substitution in Copper Oxide.” ACS Sustainable Chem. Eng 8, 179–189 (2020). DOI

2019

  1. R. K. Barik, R. Kumar, A. K. Singh. “Topological Phases in Hydrogenated Group 13 Monolayers.” J. Phys. Chem. C 123, 25985–25990 (2019). DOI

  2. R. Kumar, D. Das, E Munoz, A. K. Singh. “Critical Sublattice Symmetry Breaking: A Universal Criterion for Dirac Cone Splitting.” J. Phys. Chem. C 123, 23082–23088 (2019). DOI

2018

  1. A. P. Balan†, S. Radhakrishnan†, R. Kumar, R. Neupane, S. K. Sinha, L. Deng, C. A. de los Reyes, A. Apte, B. M. Rao, M. Paulose, R. Vajtai, C. W. Chu, G. Costin, A. A. Martí, O. K. Varghese, A. K. Singh, C. S. Tiwary, M. R. Anantharaman, P. M. Ajayan. “A Non-van der Waals Two-Dimensional Material from Natural Titanium Mineral Ore Ilmenite.” Chem. Mater. 30, 5923–5931 (2018). DOI

  2. R. Kumar, D. Das, A. K. Singh. “C₂N/WS₂ Van der Waals Type-II Heterostructure as a Promising Water Splitting Photocatalyst.” J. Catal. 359, 143–150 (2018). DOI

Conference Proceedings

  1. S. A. Eshiemogie, R. Kumar, C. V. Amanchukwu. “Data Preprocessing and Machine Learning Modelling for Battery Electrolyte Discovery.” 2024 Int. Conf. Sci., Eng. Bus. Driv. Sustain. Dev. Goals (SEB4SDG) (2024). DOI

Review articles

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