a unique infrastructure dedicated to revolutionize materials research discovery for commercializing sustainable energy technologies and preventing climate change.
Varennes, Quebec, Canada and beyond
and Quebec
and numerical methods
University of Cape town
PI: Prof. Sun & Prof. Vidal
PI: Prof. Sun & Prof. Vidal
PI: Prof. Liang
PI: Prof. Chaker
PI: Prof. Vidal
PI: Prof. Tavares
PI: Prof. Liang
PI: Prof. Ghuman
PI: Prof. Ghuman
PI: Prof. Ghuman
PI: Prof. Ghuman & Prof. Tavares
PI: Prof. Orgiu
PI: Prof. Liang
At Prof. Ghuman’s lab these complex materials are understood and improved using the advanced computational techniques.
Specifically, her laboratory is dedicated to
develop realistic computational models to predict the structural-property relationship in low-cost materials;
develop a high fidelity multiscale theoretical framework to connect the physics of crystalline and amorphous materials at different length scales and operating conditions; and
provide optimized design principles and deeper understanding of materials and chemical processes resulting in new directions to use inexpensive and abundant materials for photo- and electro- catalysis to produce sustainable fuels and chemicals, CO2 photo capture, and fuel cell applications.
Developing non-noble metal catalysts for hydrogen fuel cells. Fuel cells are part of the solution to exit the fossil fuel era, but they require efficient and inexpensive catalysts that have yet to be developed. Numerical simulations guides the experiments by predicting the catalytic properties of different combinations and atomic arrangements of common chemical elements in carbon matrices.
Predicting the generation of metal-organic frameworks (MOFs) by mechanochemistry. MOFs have applications in many technological fields. Although mechanochemistry allows to produce them at a relatively low cost, the process requires a better understanding in order to control the final product. Numerical simulations are used to predict the thermal and mechanical stability of MOFs and their formation sequence.
Understanding the properties of multiferroic materials. Multiferroic materials have the rare characteristic of possessing both electrical and magnetic properties. They are considered for various technological applications such as ferroelectric memories with non-destructive magnetic readout. Numerical simulations give insight into the physical origin of their properties and allow to predict those of materials not yet synthesized in the laboratory.
Rationalizing the doping of materials. Doping of materials is commonly used to improve some of their useful properties, such as photovoltaic properties, but the methodology often consists of trial and error. Numerical simulations provide a better understanding of how dopant atoms are distributed in materials and help provide a rational framework to guide future research.
Prof. Razzari’s group employs electromagnetic design to improve the performance of plasmonic photocatalyst. The target is to obtain a reinforced plasmonic absorption and an enhanced local electric field at the metal-dielectric interface. These properties promote the generation of highly energetic electrons inside the plasmonic particle and their transfer towards the dielectric, where they become available for the reaction. For instance, "whispering gallery modes" (WGMs) have been employed, i.e., resonant modes that develop in a TiO2 sphere of proper size. WGM-assisted plasmonic photocatalysts have been exploited to produce hydrogen from water solutions, showing a significantly enhanced activity under visible illumination.
Other explored designs comprise plasmonic photocatalysts incorporating carbon layers, hollow and porous spheres of TiO2, as well as different plasmonic units with distinct functionalities. Collaborations are in place for the chemical synthesis of the designed photocatalysts.
We are also studying the doping of OSCs by alternative dopants such as Lewis acids, which are able to dope OSCs despite having an electron affinity well below what is typically needed. It was proposed recently that the doping can be mediated by a proton introduced by extraneous water. We are expanding on this idea by modelling interactions between Lewis acids and organic semiconductors in their pristine form and with water. Understanding better the fundamental aspects of doping and alternative doping mechanisms will lead to potentially less toxic dopants, and to greater lifetime in better-performing devices, which will greatly contribute to expanding the applicability of organic materials for thermoelectrics in the close future.
Under Dr. Kenneth Beyerlein
ID-27920 under Dr. Kulbir Ghuman
on YouTube
