Faculty Profile  

Vishal Agarwal
Assistant Professor
 

B Tech, Panjab University, 2003
M Tech, IIT Bombay, 2006
Ph D, University of Massachusetts Amherst, 2012
Post-doc, University of California Santa Barbara, 2012-2016

 

Phone: +91 512 259-6895(O)

email: vagarwal[AT]iitk.ac.in

Research Group

Research Interests

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

Brief 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.

Awards and Honours

  • Research on molten metals highlighted in ScienceDaily, AmarUjala, GreenCarCongress, ResearchMatters and ChemistryWorld.

  • 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.

Selected Publications

  • D. Chester Upham, Vishal Agarwal, Alexander Khechfe, Zachary R. Snodgrass, Michael J. Gordon, Horia Metiu and Eric W. McFarland, "Catalytic molten metals for the direct conversion of methane to hydrogen and separable carbon" Science 358 (6365), 2017, 917-921.

    Press Highlight

  • Vishal Agarwal and Horia Metiu, "Oxygen Vacancy Formation on α-MoO3 Slabs and Ribbons" The Journal of Physical Chemistry C 120(34),2016,19252-19264

  • Vishal Agarwal and Horia Metiu, “Energy of Oxygen-Vacancy Formation on Oxide Surfaces: Role of the Spatial Distribution" , The Journal of Physical Chemistry C 120(4),2016,2320-2323.

  • Vishal Agarwal and Horia Metiu, "Hydrogen Abstraction Energies and Ammonia Binding to BEA, ZSM-5,and -Quartz Doped with Al, Sc, B, or Ga", The Journal of Physical Chemistry C 119(28),2015,16106-16114.

  • Vishal Agarwal and Baron Peters, "Nucleation near the eutectic point in a Potts-lattice gas model", The Journal of chemical physics 140 (8),2014,084111.

  • Vishal Agarwal and Baron Peters, "Solute precipitate nucleation: A review of theory and simulation advances,"Advances in Chemical Physics 155,2014,97-160

  • Vishal Agarwal, Paul J. Dauenhauer, George W. Huber, and Scott M. Auerbach, "Abinitio dynamics of cellulose pyrolysis: Nascent decomposition pathways at 327 and 600 oC",Journal of the American Chemical Society 134 (36),2012,14958-14972.

    Press Highlight

  • Vishal Agarwal, George W. Huber, W. Curtis Conner Jr, and Scott M. Auerbach, "Simulating infrared spectra and hydrogen bonding in cellulose I at elevated temperatures",The Journal of chemical physics 135 (13),2011,134506.

  • Vishal Agarwal, W. Curtis Conner Jr, and Scott M. Auerbach , "DFT Study of Nitrogen-Substituted FAU: Effects of Ion Exchange and Aluminum Content on Base Strength",The Journal of Physical Chemistry C 115(1),2010,188-194.

  • Vishal Agarwal, George W. Huber, W. Curtis Conner, and Scott M. Auerbach, "Kinetic stability of nitrogen-substituted sites in HY and silicalite from first principles",Journal of Catalysis 270 (2),2010,249-255.

  • Vishal Agarwal, George W. Huber, W. Curtis Conner, and Scott M. Auerbach, "DFT study of nitrided zeolites: Mechanism of nitrogen substitution in HY and silicalite",Journal of Catalysis 269(1),2010,53-63.

  • Karl D. Hammond, Fulya Dogan, Geoffrey A. Tompsett, Vishal Agarwal, W. Curtis Conner Jr, Clare P. Grey, and Scott M. Auerbach, "Spectroscopic signatures of nitrogen-substituted zeolites",Journal of the American Chemical Society 130 (45),2008,14912-14913.