+91-512-259-7629

head_che@iitk.ac.in

Vishal Agarwal

Associate Professor

  • Email

    vagarwal[AT]iitk.ac.in

  • Office & Lab Phone No.

    +91-512-259-6895 (Office)
    +91-512-259-6372 (Lab)

  • Office & Lab

    NL-II-107 (Office)
    NL-II-107 (Lab)

  • Group Home Page IRINS Profile

Research Interest

  • Catalysis
  • Gas-Surface and Liquid-Surface Interactions
  • Molecular Simulation
  • Abintio Molecular Dynamics
  • Density Functional Theory
  • Rare-Event Simulations
  • Reaction Rate Theory

Education

  • B Tech, Punjab University, 2003
  • M Tech, IIT Bombay, 2006
  • Ph.D, University of Massachusetts, Amherst, 2012
  • Post-doc, University of California, Santa Barbara, 2012-16

Research Overview

The primary focus of my research group is to develop molecular-level understanding of complex systems in the areas of catalysis, biomass conversion and nucleation; with the ultimate aim of assisting in better design of such processes. We use and develop ab initio quantum chemical, molecular dynamics, monte carlo and rare-event methods to investigate the atomic features that govern the molecular transformations in these processes. We are also developing methods for efficient exploration of potential energy surfaces.

Awards

  • Research on molten metals highlighted in Science Daily, Amar Ujala, Green Car Congress, Research Matters and Chemistry World.
  • Ramanujan Fellowship, 2017.
  • Research on cellulose decomposition highlighted in BioBased Digest and North American Clean Energy.
  • RG Madhudhane M. Tech. Best Masters Research Thesis Award, IITB, 2006.
  • 1st Prize in Technical Paper Presentation, Eureka-2002, PU, 2002.

Publications

  • A Goyal, H Metiu, V Agarwal, Electrochemical Descriptors of the Catalytic Activity of Doped Molten Alkali Halide Salts for Methane Pyrolysis, The Journal of Physical Chemistry C, 130 (14): 5115–5122 (2026).
  • S L Simon, N Kaistha, V Agarwal, An Active Learning Algorithm for Identifying Transition States on a Potential Energy Surface, Journal of Chemical Theory and Computation, 22, 2972−2986 (2026).
  • A L Bose, R S Thakur, G Deo, V Agarwal, Promotional Effect of Molybdena for Non-Oxidative Propane Dehydrogenation Reaction over ZrO2 Supported Vanadia Catalyst: A Combined Experimental and Theoretical Study, Chemical Engineering Science, 324, 123272 (2026).
  • J Srivastava, H Metiu, V Agarwal, Vapor and Molten Mg-Based Catalysts for Methane Activation, The Journal of Physical Chemistry C, 130, 919−930 (2025).
  • M D Byun, J Srivastava, R Jubeili, V Agarwal, DC Upham, Hydrogen Dissociation and Diffusion through Molten Metal Alloy Membranes, Journal of Membrane Science, 741, 125078 (2025).
  • P K Pandey, V Agarwal, S Biswas, A Novel Method for Efficiently Computing Ewald Summation for Ionic Slab Geometries, 2025 IEEE 32nd International Conference on High Performance Computing, Data and Analytics Workshop (HiPCW), 155-156 (2025).
  • Nikil Surya Rajaprabhu, Aditya Goyal, Vishal Agarwal, Molten Catalytic Systems for CO2-Free H2 Production from CH4: A Perspective from Ab Initio Simulations, Materials, Devices and Systems for Sustainability, 61-73 (2025).
  • G Cai, N S RajaPrabu, J Srivastava, K Lechner, J Körber, Z Zong, K J Smith, V Agarwal, D C Upham, A melt-based reaction pathway for CO2 and CH4 conversion to syngas and carbon using liquid In–Sn, Journal of Catalysis, 116465 (2025).
  • G Cai, N S RajaPrabu, J Srivastava, K J Smith, V Agarwal, D C Upham, Surface and Catalytic Properties of Molten In–Sn and In–Ni for Methane Dry Reforming and Pyrolysis, The Journal of Physical Chemistry C, 129, 13615–13 (2025).
  • A Goyal, B Singh, H Metiu, V Agarwal, Rate enhancing role of molybdenum chloride in molten KCl for methane activation, The Journal of Chemical Physics, 162, 204702 (2025),.
  • DK Gorai, H Metiu, V Agarwal, Theoretical Investigation of Solvated Electron Chemistry in Molten CaCl2, The Journal of Physical Chemistry C 129, 4907−4914 (2025).
  • N Surya R., RK Gupta, V Agarwal, Modeling the role of Ta-dopant and co-catalytic water for activation of CO2 on anatase TiO2 (101), Molecular Catalysis, 570, 114642 (2025).
  • K Charakhwal, V Agarwal, Role of H2O2 as Oxidant and H2O as Co-catalyst over Anatase-TiO2 (101) for Conversion of Methane to Methanol, ChemPhysChem, (2024).
  • SL Simon, N Kaistha, V Agarwal, Accelerated Relaxation Engines for Optimizing to Minimum Energy Path, arXiv preprint arXiv:2410.21837, (2024).
  • SL Simon, N Kaistha, V Agarwal, An Adaptive Acceleration Routine for Efficient MEP Discovery, 2024 AIChE Annual Meeting, (2024).
  • M Dinachandra Singh, Deepak Kumar Gorai, Kumar Brajesh, Pragati Singh, Vishal Ranawade, Ajay Vijay Shinde, M Jareer, Raju Gupta, Ashish Garg, Vishal Agarwal, Kanwar S Nalwa, Ruthenium doping of NASICON electrolyte augments the performance of solid-state sodium-ion batteries, Chemical Engineering Journal, 489, 151330 (2024).
  • N Surya R, SK Bhagat, H Metiu, V Agarwal, Activation of Methane in Vapor and Molten Sodium Catalyst, Journal of Physical Chemistry C 128, 8, 3233–3241 (2024).
  • AL Bose, S Ramteke, G Deo, V Agarwal, Structures and reactivity of monomeric MoOx moieties supported on ZrO2 (111) slab: A DFT study, Journal of Catalysis, 429, 115267 (2024).
  • SK Dutta, B Singh, H Metiu, V Agarwal, Increase of the Catalytic Activity of Molten Salts by Doping: Methane Activation, J. Phys. Chem. C, 128, 1, 123–128 (2024).
  • Aditya Goyal, Vishal Agarwal, Rate-Enhancing Role of Water in H-BEA and Sn-BEA for Keto–Enol Tautomerization of Acetone: A DFT Study, The Journal of Physical Chemistry C, 127 (46), 22618–22628 (2023).
  • A. Lal Bose, V. Agarwal, Oxygen Healing and CO2 /H2 /Anisole Dissociation on Reduced Molybdenum Oxide Surfaces Studied by Density Functional Theory, ChemPhysChem: e202200510(2022).
  • S. K. Dutta, S. Ghosh, H. Metiu, V. Agarwal, Nascent Decomposition Pathways of CH4 Pyrolysis in Gas Phase Metal Halides, Journal of Physical Chemistry A, 126, 5900 (2022).
  • S. K. Dutta, V. Agarwal, DFT study of phenol alkylation with propylene on H-BEA in the absence and presence of water, Reaction Chemistry & Engineering, 6, 2315 (2021).
  • R. Saxena, VBKSPK Avanigadda, R. Singh, V. Agarwal, Ab initio dynamics of gas‐phase and aqueous-phase hydrolysis of adenosine triphosphate, International Journal of Quantum Chemistry, 121, e26615 (2021).
  • V. Agarwal, H. Metiu, Rates of adsorption and desorption: Entropic contributions and errors due to mean-field approximations, Journal of Chemical Physics, 150, 184702 (2019).