Enhancing material efficiencies for catalysis and fuel cell applications via disorder engineering

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Despite the forecast of the International Energy Agency that the renewable energy will grow in the coming decades, the carbon emissions from energy production are set to rise from 10 to 36 gigatonnes in 2040, mostly driven by growth in oil and gas use. To enable energy savings in energy-intensive processes and applications, novel materials with increased functionality can play a major role. Thus, in order to achieve global sustainable energy targets, we need research creativity, breakthrough in thinking, and advanced tools that can expedite the process of material innovation.  The area of `Computational Materials Research' provides such a platform with advanced tools capable of replacing the time-consuming and expensive experiments, and providing an unprecedented understanding of materials and chemical processes from nano- to electronic- scales. That being said for decades, computational materials research is mostly focused on crystalline materials having ordered arrangement of atoms. In reality, however, crystalline perfection does not exist in materials. There always exist structural faults in materials whether as small as point defects- which affect only a small portion of crystalline materials keeping its intrinsic properties mostly intact, or as severe as in amorphous materials- which result in materials having entirely new properties as compared to their crystalline counterparts. Predicting the properties of disordered materials is a challenging area of computational research. However, if the inevitable disorder present in the real materials can be understood and utilized in our favor, it can solve the most daunting problems, such as climate change, of today's world. In the coming years, the applicant endeavors to establish such a platform, where affordable and efficient materials will be designed, specifically, for catalysis and fuel cell applications. By using the leading-edge computational techniques and by transcending the traditional borders of materials science, physics, and chemistry, the applicant will (a)develop the realistic computational models to predict the structural, and electronic properties of the low-cost disordered materials; (b)develop a high fidelity multi-scale framework to connect the physics of these materials at different length scales and operating conditions; and (c)provide the optimized design principles and deeper understanding of the disordered materials, resulting in new directions to use inexpensive and abundant materials for sustainable energy applications. In addition to making the process of discovery and development of advanced energy materials faster, less expensive, and more predictable, the applicant's research will contribute to the growth of unique `computational sustainability' talent pool which, along with actively contributing to the applicant's research program, will project Canada towards the international leadership in the field of sustainable energy research.