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:


Jose Carlos Madrid Madrid
PhD Candidate
Jose is very enthusiastic and an outgoing person. His hobbies are basketball and night life. With this PhD he is aiming to master the necessary skills to become a good researcher and play an active role in the scientific community in the future. He loves challenges with a life motto of “on the fly”.
Ebrahim Ghasemy
PhD Candidate
Ebrahim is interested in combinatorial approaches in materials science in correlating experimental and theoretical researches, with the goal of being an active member at the interface of theoretical research, experimentalist research, and the industry. Besides his academic activities, he is interested in hiking, road trip, and camping.
Parastoo Agharezaei
PhD Candidate
Parastoo is always looking for challenges, and that is why computational materials science fascinates her. She is interested in using density functional theory (DFT) calculations and molecular dynamics for studying the properties of materials and their energy applications. Outside research, her hobbies are reading world literature and cinema.
Angelina Zhang
Intern
Angelina is passionate about physical chemistry, especially thermodynamics. Her dream is to alleviate the global need for energy by helping to develop new technologies for the production and storage of renewable energy. In her free time, she learns languages and reads about perfumes.

Publications

AuthorsTitlePublicationVolumeNumberPagesYearPublisher
Jose Carlos Madrid Madrid & Kulbir Kaur GhumanDisorder in energy materials and strategies to model itAdvances in Physics: X612020Taylor & 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 OzinShining light on CO 2: from materials discovery to photocatalyst, photoreactor and process engineeringChemical Society Reviews495648-56632020Royal Society of Chemistry
Kulbir Kaur Ghuman, Elisa Gilardi, Daniele Pergolesi, John A Kilner, Thomas K LippertMicrostructural and Electronic Properties of YSZ/CeO2 Interface via Multiscale ModellingThe Journal of Physical Chemistry C1242915680-156872020American 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 resistancePhysical Chemistry Chemical Physics2195117-51222019Royal 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.56); 06, 20182019Argonne 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 supportAdvanced Energy Materials8917022772018
Ghuman, Kulbir Kaur; Mechanistic insights into water adsorption and dissociation on amorphous TiO2-based catalystsScience and Technology of Advanced Materials19144-522018Taylor & 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 Science5617007322018
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 Materials8918700412018
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 Science5618700342018
Ghuman, Kulbir K; Fujigaya, Tsuyohiko; Electronic structure of a polybenzimidazole-wrapped single-wall carbon nanotubeThe Journal of Physical Chemistry C1222815979-159852018American 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 temperatureEnergy & Environmental Science11123443-34512018Royal 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 MediaMeeting Abstracts461626-16262018The 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 selectivityAdvanced Science41017002522017
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 reductionJournal of the American Chemical Society13841206-12142016American 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 catalysisACS Catalysis695764-57702016American 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 nanocrystalsNature communications7125532016Nature 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 pairsACS Catalysis6107109-71172016American Chemical Society
Ghuman, Kulbir K; Singh, Chandra V; Self-trapped charge carriers in defected amorphous TiO2The Journal of Physical Chemistry C1204927910-279162016American 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 reductionProceedings of the National Academy of Sciences11350E8011-E80202016National 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 PLUSPNAS1135014179-141822016
Ghuman, Kulbir Kaur; Yadav, Shwetank; Singh, Chandra Veer; Adsorption and dissociation of H2O on monolayered MoS2 edges: Energetics and mechanism from ab initio simulationsThe Journal of Physical Chemistry C119126518-65292015American 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) yPhysical Chemistry Chemical Physics172214623-146352015Royal Society of Chemistry
Ghuman, Kulbir Kaur; Singh, Chandra Veer; A DFT+ U study of (Rh, Nb)-codoped rutile TiO2Journal of Physics: Condensed Matter2580855012013IOP Publishing
Ghuman, Kulbir Kaur; Singh, Chandra Veer; Effect of doping on electronic structure and photocatalytic behavior of amorphous TiO2Journal of Physics: Condensed Matter25474755012013IOP Publishing
Ghuman, Kulbir Kaur; Goyal, Navdeep; Prakash, Satya; Vibrational density of states of TiO2 nanoparticlesJournal of Non-Crystalline Solids37328-332013North-Holland
Kaur, Kulbir; Singh, Chandra Veer; Amorphous TiO2 as a photocatalyst for hydrogen production: a DFT study of structural and electronic propertiesEnergy Procedia29291-2992012Elsevier
Kaur, Kulbir; Study of structural and electronic properties of nanoscale amorphous semiconductors2012Chandigarh
Kaur, Kulbir; Prakash, Satya; Goyal, Navdeep; Singh, Ranber; Entel, P; Structure factor of amorphous TiO2 nanoparticle; molecular dynamics studyJournal of Non-Crystalline Solids35719-203399-34042011North-Holland
Kaur, Kulbir; Prakash, Satya; Goyal, Navdeep; Strained structure of differently prepared amorphous TiO 2 nanoparticle: molecular dynamics studyJournal of Materials Research26202604-26112011Cambridge University Press
Prakash, S; Kaur, Kulbir; Goyal, Navdeep; Tripathi, SK; Meyer–Neldel DC conduction in chalcogenide glassesPramana764629-6372011Springer-Verlag
Kaur, Kulbir; Goyal, Navdeep; Prakash, Satya; Structural properties of amorphous TiO2 nanoparticle: Molecular dynamics studyAIP Conference Proceedings13931305-3062011AIP
Kaur, Kulbir; Singh, Ranber; Goyal, Navdeep; Entel, P; Prakash, Satya; Static structure factor of amorphous rutile nanoparticle: a molecular dynamics studyAIP Conference Proceedings13491259-2602011AIP

Facilities

Supercomputing Cluster
#Compute Canada
Preferred resource allocation on Compute Canada supercomputing infrastructure
Performance Workstations
#Local access
A cluster for local simulations empowered by high performance workstations with high number of cores and computation power.
Quantum ATK
#Team license
Powerful platform for atomic-scale modeling/atomistic simulation of materials and nanostructures
Computational Resources
#Perpetual licenses
GaussView, Turbomole and Vienna Ab initio Simulation Package to enable researchers gain quick momentum and insights through top calculators. 

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

Students with external funding are encouraged to contact IML.

Contact

    Please send your queries using this form.