Academic Profile

Tej Choksi received his Bachelors in Chemical Engineering from the Institute of Chemical Technology, Mumbai, India in 2012. He then obtained his PhD in Chemical Engineering from Purdue University, West Lafayette in December 2017. His dissertation research, under the guidance of Professor Jeffrey Greeley, focused on first principles studies of reducible oxides and metal/oxide interfacial catalysts. He then obtained postdoctoral research experience at Stanford University at the SUNCAT Centre for Interface Science and Catalysts under the supervision of Dr. Frank Abild-Pedersen. During his postdoc, he helped develop the alloy stability model, a unified framework for determining the stability and reactivity of alloy nanoparticles with active site precision. He started his independent scientific career in December 2019. He is also a co-Investigator at the Cambridge Centre for Advanced Research and Education in Singapore.
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Asst Prof Tej S. Choksi
Assistant Professor, School of Chemical and Biomedical Engineering

Our research group employs first principles calculations, statistical thermodynamics, and kinetic modelling to understand how catalysts work at the atomic scale. We employ a combination of data-driven and physics-based techniques to:

-identify the active site and reaction mechanism
-determine the catalyst structure under reaction conditions
-establish computational workflows for screening catalysts
-design new candidate catalysts using these computational workflows

Our group aims to discover new catalysts which will steer Singapore's transition into a sustainable economy. Our catalyst design efforts are focused on CO2 utilization, green hydrogen generation, and transforming waste into value.
  • Designing Atomically Precise Multifunctional Catalysts for Transforming Newer-age Feedstock into Chemicals and Fuels

  • Mastering Catalyst Dynamics to Create Active Site Motifs for Synthesizing Green Fuels

  • Synergistic Effect between Nanostructured Catalysts and Ultrasound: Application in Biomass Conversion to Specialty Chemicals (SonoNanoCat)
  • Choksi, T. S., Greeley, J.* (2016). Partial Oxidation of Methanol on MoO3 (010): A DFT and Microkinetic Study. ACS Catalysis, 6, 7260.

  • Choksi, T. S., Majumdar, P., Greeley, J.* (2018). Electrostatic Origins of Linear Scaling Relationships at Bifunctional Metal/Oxide Interfaces: A Case Study of Au Nanoparticles on Doped MgO Substrates. Angewandte Chemie International Edition, 57, 15410.

  • Choksi, T. S., Roling, L. T., Streibel, V., Abild-Pedersen, F.* (2019). Predicting Adsorption Properties of Catalytic Descriptors on Bimetallic Nanoalloys with Site-Specific Precision. The Journal of Physical Chemistry Letters, 10, 1852.

  • Tao, L., Choksi, T. S.*, Liu, W.*, Perez-Ramirez, J.* (2020). Synthesizing High-Volume Chemicals from CO2 without Direct H2 Input. ChemSusChem, 13, 6049.

  • Li, R.*, Liu, Z., Trinh, Q. T., Miao, Z. Y., Chen. S., Qian, K., Wong, R. J., Xi, S., Yan, Y., Borgna, A., Liang, S., Wei, T., Dai, Y., Wang, P., Tang, Y.*, Yan, X., Choksi, T. S.*, Liu, W.* (2021). Strong Metal–Support Interaction for 2D Materials: Application in Noble Metal/TiB2 Heterointerfaces and their Enhanced Catalytic Performance for Formic Acid Dehydrogenation. Advanced Materials, 33, 2101536.

  • Li, X., Tang, S., Dou, S., Fan, H. J., Choksi. T. S.*, Xin, W.* (2021). Molecule Confined Isolated Metal Sites Enable the Electrocatalytic Synthesis of Hydrogen Peroxide. Advanced Materials, 2104891.