Ojus Mohan
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ojus@iitb.ac.in
Education
Postdoctoral Fellow Chemical and Materials Engineering, University of Alberta, Canada, 2021 - 2022
Ph.D. Chemical Engineering, Nanyang Technological University (NTU), Singapore, 2016 - 2021
Courses
CL 242 Fundamentals of Heat and Mass Transfer
CL 246 Heat Transfer
CL 501 Computational Methods in Catalysis
Research
CARES Lab @IIT Bombay
Catalysis Research for Sustainability Lab @IIT Bombay
At CARES Lab we implement Computational modelling techniques such as Density Functional Theory (DFT) to understand chemical and physical interactions at the atomistic/molecular level and propose novel materials for meeting future energy demands in a sustainable way. We focus on elucidating the reaction mechanism, screening potential materials, and systematic design of efficient and thermodynamically stable catalytic materials.
We have expertise in performing quantum mechanical and molecular level simulations (Density functional theory – isolated/cluster and periodic systems, Classical, Ab-initio and Car-Parrinello molecular dynamics).
For more details: Research
Research Areas
Sub Areas
- Reaction Engineering
- Catalysis
Awards & Honors
Awarded University of Alberta Postdoctoral Fellowship, 2021-2022
Research Award Recipient: Invited twice to the Department of Chemical and Materials Engineering, University of Alberta, Canada, 2018 & 2019–20
Awarded NTU research scholarship to cover Ph.D. studies in Singapore, 2016
Selected Publications
Goutam Narayan Tumulu, Sarvesh Datar, Ankita Shelke, Gitanjali Swain, T.G. Ajithkumar, Raja Thirumalaiswamy, Ojus Mohan, and Sanjay M. Mahajani*, “Effect of Sulfonation Density on Acid Strength in Ion Exchange Resins: Insights from Solid-State NMR and Density Functional Theory,” Molecular Catalysis, Accepted, Molecular Catalysis, 593, 115794, 2026
Vashishtha B Patel, Sumit Kumar, and Ojus Mohan*, “Machine Learning-Accelerated Density Functional Theory Approach for Predicting Activation Barriers and Reaction Pathways in Methane-to-C₂ Conversion,” Industrial & Engineering Chemistry Research (Special Issue on New Frontiers in Chemical Engineering – Celebrating the Legacy of Devang Vipin Khakhar), 65, 2021-2035, 2026
Pritam Rudra, Ojus Mohan and Samir H Mushrif, "Catalytic Methane Dissociation and its Non-oxidative Coupling in Metal-Dispersed Molten Salt Media: An Ab Initio Molecular Dynamics Investigation" Materials Horizons, 2025
Charvi Singhvi, Gunjan Sharma, Rishi Verma, Vinod K. Paidi, Pieter Glatzel, Paul Paciok, Vashishtha B. Patel, Ojus Mohan, and Vivek Polshettiwar, “Tuning the electronic structure and SMSI by integrating trimetallic sites with defective ceria for the CO2 reduction reaction” PNAS, Vol. 122, e2411406122, 2025.
Goutam Narayan Tumulu, Karan Kotak, Pavitra Goyal, Shreya Pagaria, Sanjay M. Mahajani, and Ojus Mohan*, “Role of Non-Covalent Interactions on Acid Strength Measurement of Liquid Acids using Phosphine Oxide NMR Probe” ChemistrySelect, 9, e20230480, 2024.
Shambhawi, Ojus Mohan, Tej Choksi, Alexei A Lapkin, “The Design and Optimization of Heterogeneous Catalysts using Computational Methods”, Catalysis Science & Technology, 2023
Ojus Mohan, Xu Rong, and Samir H. Mushrif, “Novel Nickel-Based Single-Atom Alloy Catalyst for CO2 Conversion Reactions: Computational Screening and Reaction Mechanism Analysis”, The Journal of Physical Chemistry C, 125, 7, 4041–4055, 2021.
Ojus Mohan, Shambhawi, Alexei A. Lapkin, and Samir H. Mushrif, “Investigating methane dry reforming on Ni and B promoted Ni surfaces: DFT assisted microkinetic analysis and addressing the coking problem”, Catal. Sci. Technol., 10, 6628–6643, 2020.