Improving the performance of existing inexpensive and abundant materials is a challenge because of the poor understanding of their fundamental properties, driven by their complex structures. Often these materials are ‘disordered’, i.e. either they completely lack long-range order, resulting in materials having entirely new properties as compared to their crystalline counterparts, or they contain partial low symmetry environment due to point, linear, planar and/or extended defects (such as vacancies, dislocations, grain boundaries (GBs), interfaces, etc.).

i. Utilizing disorder in materials for efficient and sustainable catalysis
For centuries, catalysis has played a major role in processes that contribute to human well-being, including energy generation, food production, transportation, healthcare, and clean water production. Unfortunately, most of the catalytic processes (i.e. Haber-Bosch process for NH₃ synthesis, Fischer-Tropsch process for hydrocarbons production, etc.) are not very efficient and contribute significantly to the greenhouse gas emissions. Therefore, one of the major research focusses at IML is to reduce the carbon footprints of significant chemical processes either by developing new pathways with existing catalysts using renewable feedstocks or by discovering entirely new classes of efficient catalysts with desired properties. In order to design efficient and sustainable catalysts, we investigate realistic materials having inevitable imperfections due to point defects (such as vacancies, interstitials, etc.), linear defects (such as dislocations, disclinations, etc.), or planar defects (such as grain boundaries, surfaces, etc). With the aid of advanced computational techniques, the precise role of disorder, sunlight, and temperature in renewable energy-assisted catalysts is determined and used to establish the design principles required for fabricating inexpensive and efficient catalysts for sustainable fuels/chemicals (e.g. CH₄, H₂, NH₃, etc.) production.

ii. Manipulating interfaces and grain boundaries present in fuel cell electrodes and electrolytes for enhancing their performances
Electrochemical devices such as fuel cells bring innovative energy conversion and storage opportunities, providing a mean to minimize CO₂ emissions and to meet global energy demand requirements. Among many fuel cell types, Polymer Electrolyte Membrane Fuel Cells (PEMFCs) and Solid Oxide Fuel Cells (SOFCs) have been the object of intensive research efforts due to their high performances for transport and distributed power generation systems, respectively. However, to promote the wider adoption, the performance and durability of these fuel cells need to be enhanced while maintaining a low cost. At IML, we focus on understanding the role interfaces and grain boundaries (along with other well-investigated defects such as point defects) present in PEMFC electrodes and SOFC electrolytes to enhance their performances. Interfaces and GBs present in these fuel cells affect their degradation during operation as they can promote the atomic segregation and delamination of electrodes and electrolytes. Furthermore, in devices with nanoscale dimensions, interfaces become dominant as an increasing proportion of atoms or molecules find themselves at one interface or another. Therefore, using advanced computational techniques at IML we design and investigate realistic fuel cell materials from nano to electronic scales in order to design high-performance materials for next-generation PEMFC and SOFC devices.

Canada Research Chair (TIER 2) in computational materials design for energy and environmental applications

Dr. Kulbir Ghuman

Dr. Ghuman’s research is focussed on designing materials for ‘sustainable catalysis’ and ‘efficient fuel cell devices’, which are the two powerful solutions for mitigating today’s energy crisis. Her lab analyzes materials form molecular to nanometer scale and under conditions that are difficult to simulate using traditional computational techniques.

Current Position: Assistant Professor

Collaborations:

Applications for a PhD Position in Computational Materials Design for Energy and Environmental Applications are being excepted. This position is funded by IML@INRS.

PhD Position in Designing CO2 Photocapture Materials & Performing Their Life cycle and Techno-economic assessments. Funded by York U & IML@INRS

Graduate Candidates with external funding are encouraged to contact and apply. Some external fundings for graduate students are listed.

Students with external funding are encouraged to contact IML.