(6cu) Materials Discovery for Energy and Environmental Applications Using First-Principles Multiscale Simulations

Persistent growth in global energy demands, depletion of fossil fuel resources and climatic changes are of great environmental concern which necessitates the development of innovative strategies for energy production and utilization. To address these grand challenges, advanced materials with superior performance will be central to future technologies for energy conversion (renewable) and storage. Today, the public and industrial sectors are investing billions of dollars for the discovery of superior materials that can meet our society’s high energy demand. Multiscale computer simulations enable accelerated materials discovery with offering a detailed atomic-level understanding of the structure and materials properties, guiding the experiments towards identifying promising candidates, thereby decreasing the use of human resources and efforts. Computational methods like Density Functional Theory (DFT), Molecular Dynamics, Kinetic Monte Carlo, and Atomistic Thermodynamics play a central role in these efforts and lead the in-silico discovery of next generation materials.

In this poster, I will give an overview of examples which i) unravel competing reaction mechanisms and develop structure-activity relationship in alkane dehydrogenation on metal oxides (using periodic DFT and Molecular Dynamics), ii) elucidate the role of oxygen coverage on Mo₂C for CO₂ reduction iii) demonstrate the cause of structural degradation during cycling and low thermal stability of Ni-rich layered transition metal-based electrode materials.

Research Experience:

My research addresses several challenges in energy conversion and storage following a multiscale approach. Using ab-initio quantum chemical, periodic density functional, Molecular Dynamics and hybrid QM/MM methods, I elucidate the underlying mechanisms (and underpinning physics) for chemistries of practical interest, identify transition states and reaction energies with high accuracy under realistic experimental conditions, provide insights into complex physiochemical processes (phase transformations, atomic ordering, electronic structure and electrochemical properties) as a function of material composition, structure and surface coverage. Specifically, my research has been focused in three major directions: (i) design advanced catalysts and understand the reaction mechanisms on these catalysts (such as metal oxides and metal carbides) towards the production of high-value chemicals through industrially relevant reactions (e.g. CO₂ reduction and alkane dehydrogenation), (ii) understand basic properties of lithiated mixed metal oxides (and phosphates) for electrochemical energy storage (Li/Na ion batteries), towards elucidating the role of electronic structure, spin-orbit coupling, lattice doping, phase transitions and covalency on cell voltages and structure of cathode materials and (iii) demonstrate the catalytic control of trichodiene synthase (terpene synthase), and in particular, electrostatic guidance of enzyme to avoid the formation of byproducts.

Research Interests:

As an assistant professor, my research efforts will focus on the accelerated design of materials for energy and environmental applications. Specifically, I will focus on the following directions:

1. Design lithiated oxide-derived electrocatalysts to improve the activity (and selectivity) through electrochemical tuning (intercalation and de-intercalation) of metal oxides.
2. Elucidate the growth mechanism of metal oxides on metal surfaces (inverse metal-oxide/metal catalysts), and understand the relationships between morphology, size, and composition of oxides supported on metals under realistic experimentalconditions.
3. Develop general structure-activity relationships for different classes of materials (metal oxides, single metal catalysts, metal carbides and perovskites) as a function of metal composition with explicit solvents.
4. Understand the degradation mechanism of Li/Na ion batteries by investigating interface reactions at cathode-electrolyte interfaces

Teaching Interests:

Teaching is about inspiring the students, it is much more than just providing the information. Effective teaching involves telling interesting and inspiring stories along with providing a comprehensive and clear understanding of the concepts. A good teaching approach can effortlessly accelerate the learning process by maximizing student interest and engagement. Critical thinking of students can be ignited by asking pro-active questions and pushing the limits of students' thinking by challenging them with different problems. I have a diverse teaching experience. I have taught the courses of Quantum Chemistry, Physical Chemistry and Computational Chemistry and delivered lectures on the topic of Computational Chemistry, Molecular Dynamics, and Electrochemical Energy Storage. I have gained experience in teaching at both the undergraduate and graduate levels as a teaching assistant, mentor, and instructor. In addition, I have mentored several undergraduate and graduate students, both in the Chemical Engineering (University of Pittsburgh, USA) and Chemistry (Bar-Ilan University, Israel) Departments. The teaching opportunities I have had on my career have enriched my philosophy as a teacher and will guide me towards succeeding in education. Finally, I interact with all the students in the class frequently. Along with regular board-based teaching I use multimedia material (pictures, videos, animations) to enrich my lectures and clearly portray the information I need to pass on to my students. I am willing to teach any core Chemical Engineering course. Based on my solid foundation on fundamentals of Physical Chemistry, I express a special interest in teaching Thermodynamics, Kinetics, Molecular Spectroscopy and Statistical Thermodynamics. I plan to enrich the curriculum with courses focusing on Energy, Electrochemistry and Computational Modeling (of solids, molecules, and enzymes). My strong background and teaching experience in computational and quantum chemistry, as well as my supervising experience in theoretical chemistry projects, will aid me in developing such courses.