Insilico Matters Laboratory (IML) provides unprecedented understanding of materials and chemical processes from nano- to electronic- scales, under various conditions by using advanced computational tools. The mission of IML is to enable sustainable energy future by replacing rare and expensive materials, used in existing sustainable technologies, with abundant and cheaper materials.
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.).
Disorder in materials is inevitable. IML strives to understand, manipulate, and utilize disorder to design novel energy materials, for solving the most daunting problems, such as climate change, of today’s world. Currently, we are focusing on designing efficient and affordable
I. catalysts for producing sustainable fuels and chemicals such as H2, hydrocarbons, NH3, etc., and
II. materials for optimizing the performances of solid oxide fuel cells and polymer electrolyte membrane fuel cells.
Themes
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.
People
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:
Publications
Authors | Title | Publication | Volume | Number | Pages | Year | Publisher |
---|---|---|---|---|---|---|---|
Jose Carlos Madrid Madrid & Kulbir Kaur Ghuman | Disorder in energy materials and strategies to model it | Advances in Physics: X | 6 | 1 | 2020 | Taylor & Francis | |
Yuchan Dong, Paul Duchesne, Abhinav Mohan, Kulbir Kaur Ghuman, Paul Kant, Lourdes Hurtado, Ulrich Ulmer, Joel YY Loh, Athanasios A Tountas, Lu Wang, Abdinoor Jelle, Meikun Xia, Roland Dittmeyer, Geoffrey A Ozin | Shining light on CO 2: from materials discovery to photocatalyst, photoreactor and process engineering | Chemical Society Reviews | 49 | 5648-5663 | 2020 | Royal Society of Chemistry | |
Kulbir Kaur Ghuman, Elisa Gilardi, Daniele Pergolesi, John A Kilner, Thomas K Lippert | Microstructural and Electronic Properties of YSZ/CeO2 Interface via Multiscale Modelling | The Journal of Physical Chemistry C | 124 | 29 | 15680-15687 | 2020 | American Chemical Society |
Ghuman, Kulbir Kaur; Tozaki, Kota; Sadakiyo, Masaaki; Kitano, Sho; Oyabe, Takashi; Yamauchi, Miho; | Tailoring widely used ammonia synthesis catalysts for H and N poisoning resistance | Physical Chemistry Chemical Physics | 21 | 9 | 5117-5122 | 2019 | Royal Society of Chemistry |
Dong, Yuchan; Ghuman, Kulbir Kaur; Popescu, Radian; Duchesne, Paul N; Zhou, Wenjie; Loh, Joel YY; Jelle, Abdinoor A; Jia, Jia; Wang, Di; Mu, Xiaoke; | Tailoring Surface Frustrated Lewis Pairs of In 2 O 3;# 8722; x (OH) y for Gas;# 8208; Phase Heterogeneous Photocatalytic Reduction of CO [subsript 2] by Isomorphous Substitution of In 3+ with Bi 3+ | Adv. Sci. | 5 | 6); 06, 2018 | 2019 | Argonne National Lab.(ANL), Argonne, IL (United States). Advanced Photon … | |
Jelle, Abdinoor A; Ghuman, Kulbir K; O'Brien, Paul G; Hmadeh, Mohamad; Sandhel, Amit; Perovic, Doug D; Singh, Chandra Veer; Mims, Charles A; Ozin, Geoffrey A; | Highly efficient ambient temperature CO2 photomethanation catalyzed by nanostructured RuO2 on silicon photonic crystal support | Advanced Energy Materials | 8 | 9 | 1702277 | 2018 | |
Ghuman, Kulbir Kaur; | Mechanistic insights into water adsorption and dissociation on amorphous TiO2-based catalysts | Science and Technology of Advanced Materials | 19 | 1 | 44-52 | 2018 | Taylor & Francis |
Dong, Yuchan; Ghuman, Kulbir Kaur; Popescu, Radian; Duchesne, Paul N; Zhou, Wenjie; Loh, Joel YY; Jelle, Abdinoor A; Jia, Jia; Wang, Di; Mu, Xiaoke; | Tailoring Surface Frustrated Lewis Pairs of In2O3− x (OH) y for Gas‐Phase Heterogeneous Photocatalytic Reduction of CO2 by Isomorphous Substitution of In3+ with Bi3+ | Advanced Science | 5 | 6 | 1700732 | 2018 | |
Jelle, Abdinoor A; Ghuman, Kulbir K; O'Brien, Paul G; Hmadeh, Mohamad; Sandhel, Amit; Perovic, Doug D; Singh, Chandra Veer; Mims, Charles A; Ozin, Geoffrey A; | Solar Fuels: Highly Efficient Ambient Temperature CO2 Photomethanation Catalyzed by Nanostructured RuO2 on Silicon Photonic Crystal Support (Adv. Energy Mater. 9/2018) | Advanced Energy Materials | 8 | 9 | 1870041 | 2018 | |
Dong, Yuchan; Ghuman, Kulbir Kaur; Popescu, Radian; Duchesne, Paul N; Zhou, Wenjie; Loh, Joel YY; Jelle, Abdinoor A; Jia, Jia; Wang, Di; Mu, Xiaoke; | Solar Fuels: Tailoring Surface Frustrated Lewis Pairs of In2O3− x (OH) y for Gas‐Phase Heterogeneous Photocatalytic Reduction of CO2 by Isomorphous Substitution of In3+ with Bi3+ (Adv. Sci. 6/2018) | Advanced Science | 5 | 6 | 1870034 | 2018 | |
Ghuman, Kulbir K; Fujigaya, Tsuyohiko; | Electronic structure of a polybenzimidazole-wrapped single-wall carbon nanotube | The Journal of Physical Chemistry C | 122 | 28 | 15979-15985 | 2018 | American Chemical Society |
O’Brien, Paul G; Ghuman, Kulbir K; Jelle, Abdinoor A; Sandhel, Amit; Wood, Thomas E; Loh, Joel YY; Jia, Jia; Perovic, Doug; Singh, Chandra Veer; Kherani, Nazir P; | Enhanced photothermal reduction of gaseous CO 2 over silicon photonic crystal supported ruthenium at ambient temperature | Energy & Environmental Science | 11 | 12 | 3443-3451 | 2018 | Royal Society of Chemistry |
Cheng, Junfang; Yang, Jun; Kitano, Sho; Cui, Xuedong; Ghuman, Kulbir; Juhász, Gergely; Yamauchi, Miho; Nakashima, Naotoshi; | Reaction Mechanism of a Novel IrOx-Based OER Catalyst in Acidic Media | Meeting Abstracts | 46 | 1626-1626 | 2018 | The Electrochemical Society | |
Jia, Jia; Wang, Hong; Lu, Zhuole; O'Brien, Paul G; Ghoussoub, Mireille; Duchesne, Paul; Zheng, Ziqi; Li, Peicheng; Qiao, Qiao; Wang, Lu; | Photothermal catalyst engineering: hydrogenation of gaseous CO2 with high activity and tailored selectivity | Advanced Science | 4 | 10 | 1700252 | 2017 | |
Ghuman, Kulbir Kaur; Hoch, Laura B; Szymanski, Paul; Loh, Joel YY; Kherani, Nazir P; El-Sayed, Mostafa A; Ozin, Geoffrey A; Singh, Chandra Veer; | Photoexcited surface frustrated Lewis pairs for heterogeneous photocatalytic CO2 reduction | Journal of the American Chemical Society | 138 | 4 | 1206-1214 | 2016 | American Chemical Society |
Ghuman, Kulbir Kaur; Hoch, Laura B; Wood, Thomas E; Mims, Charles; Singh, Chandra Veer; Ozin, Geoffrey A; | Surface analogues of molecular frustrated Lewis pairs in heterogeneous CO2 hydrogenation catalysis | ACS Catalysis | 6 | 9 | 5764-5770 | 2016 | American Chemical Society |
Sun, Wei; Qian, Chenxi; He, Le; Ghuman, Kulbir Kaur; Wong, Annabelle PY; Jia, Jia; Jelle, Abdinoor A; O’Brien, Paul G; Reyes, Laura M; Wood, Thomas E; | Heterogeneous reduction of carbon dioxide by hydride-terminated silicon nanocrystals | Nature communications | 7 | 12553 | 2016 | Nature Publishing Group | |
Ghoussoub, Mireille; Yadav, Shwetank; Ghuman, Kulbir Kaur; Ozin, Geoffrey A; Singh, Chandra Veer; | Metadynamics-biased ab initio molecular dynamics study of heterogeneous CO2 reduction via surface frustrated Lewis pairs | ACS Catalysis | 6 | 10 | 7109-7117 | 2016 | American Chemical Society |
Ghuman, Kulbir K; Singh, Chandra V; | Self-trapped charge carriers in defected amorphous TiO2 | The Journal of Physical Chemistry C | 120 | 49 | 27910-27916 | 2016 | American Chemical Society |
Hoch, Laura B; Szymanski, Paul; Ghuman, Kulbir Kaur; He, Le; Liao, Kristine; Qiao, Qiao; Reyes, Laura M; Zhu, Yimei; El-Sayed, Mostafa A; Singh, Chandra Veer; | Carrier dynamics and the role of surface defects: Designing a photocatalyst for gas-phase CO2 reduction | Proceedings of the National Academy of Sciences | 113 | 50 | E8011-E8020 | 2016 | National Academy of Sciences |
Hoch, Laura B; Szymanski, Paul; Ghuman, Kulbir Kaur; He, Le; Liao, Kristine; Qiao, Qiao; Reyes, Laura M; Zhu, Yimei; El-Sayed, Mostafa A; Singh, Chandra Veer; | PNAS PLUS | PNAS | 113 | 50 | 14179-14182 | 2016 | |
Ghuman, Kulbir Kaur; Yadav, Shwetank; Singh, Chandra Veer; | Adsorption and dissociation of H2O on monolayered MoS2 edges: Energetics and mechanism from ab initio simulations | The Journal of Physical Chemistry C | 119 | 12 | 6518-6529 | 2015 | American Chemical Society |
Ghuman, Kulbir Kaur; Wood, Thomas E; Hoch, Laura B; Mims, Charles A; Ozin, Geoffrey A; Singh, Chandra Veer; | Illuminating CO 2 reduction on frustrated Lewis pair surfaces: investigating the role of surface hydroxides and oxygen vacancies on nanocrystalline In 2 O 3− x (OH) y | Physical Chemistry Chemical Physics | 17 | 22 | 14623-14635 | 2015 | Royal Society of Chemistry |
Ghuman, Kulbir Kaur; Singh, Chandra Veer; | A DFT+ U study of (Rh, Nb)-codoped rutile TiO2 | Journal of Physics: Condensed Matter | 25 | 8 | 085501 | 2013 | IOP Publishing |
Ghuman, Kulbir Kaur; Singh, Chandra Veer; | Effect of doping on electronic structure and photocatalytic behavior of amorphous TiO2 | Journal of Physics: Condensed Matter | 25 | 47 | 475501 | 2013 | IOP Publishing |
Ghuman, Kulbir Kaur; Goyal, Navdeep; Prakash, Satya; | Vibrational density of states of TiO2 nanoparticles | Journal of Non-Crystalline Solids | 373 | 28-33 | 2013 | North-Holland | |
Kaur, Kulbir; Singh, Chandra Veer; | Amorphous TiO2 as a photocatalyst for hydrogen production: a DFT study of structural and electronic properties | Energy Procedia | 29 | 291-299 | 2012 | Elsevier | |
Kaur, Kulbir; | Study of structural and electronic properties of nanoscale amorphous semiconductors | 2012 | Chandigarh | ||||
Kaur, Kulbir; Prakash, Satya; Goyal, Navdeep; Singh, Ranber; Entel, P; | Structure factor of amorphous TiO2 nanoparticle; molecular dynamics study | Journal of Non-Crystalline Solids | 357 | 19-20 | 3399-3404 | 2011 | North-Holland |
Kaur, Kulbir; Prakash, Satya; Goyal, Navdeep; | Strained structure of differently prepared amorphous TiO 2 nanoparticle: molecular dynamics study | Journal of Materials Research | 26 | 20 | 2604-2611 | 2011 | Cambridge University Press |
Prakash, S; Kaur, Kulbir; Goyal, Navdeep; Tripathi, SK; | Meyer–Neldel DC conduction in chalcogenide glasses | Pramana | 76 | 4 | 629-637 | 2011 | Springer-Verlag |
Kaur, Kulbir; Goyal, Navdeep; Prakash, Satya; | Structural properties of amorphous TiO2 nanoparticle: Molecular dynamics study | AIP Conference Proceedings | 1393 | 1 | 305-306 | 2011 | AIP |
Kaur, Kulbir; Singh, Ranber; Goyal, Navdeep; Entel, P; Prakash, Satya; | Static structure factor of amorphous rutile nanoparticle: a molecular dynamics study | AIP Conference Proceedings | 1349 | 1 | 259-260 | 2011 | AIP |
Facilities
Openings
IML is currently looking for self-motivated researchers who are interested in designing novel materials for sustainable energy applications via advanced computational techniques. Candidates from Engineering (Mechanical / Materials Science / Chemical / Nano) or Physical Sciences (Physics / Chemistry) are encouraged to apply*.
Postdoctoral researchers
IML is continually looking for postdoctoral fellows who have a passion for computational material science and solving energy and environmental issues. Candidates with external fundings are encouraged to contact IML.
Graduate students
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.
Undergrad Students
Contact