(2eu) Electronic Structure Methods to Discover Low-Cost Catalytic Materials for Sustainable Energy Development

The discovery of new materials has been the driving force behind human advancement. Providing enough renewable energy for the current population and resolving the problem of greenhouse gas emissions are humanity's biggest challenges. The ultimate objective of heterogeneous catalysis is to design efficient and cost-effective catalytic materials to assure a green and sustainable energy future to address energy and environmental issues. This can be achieved if we design potential catalysts that can use sunlight, renewable sources, and raw materials to synthesize fuels and make valuable products ranging from plastics to fertilizers. The meaningful strategy to search for suitable catalysts is to examine what limits the utility of existing catalysts. Fundamentally, the development and rational design of catalytic materials rely on the ability to comprehend the atomic-level functionality of the materials.

Using this idea as a guide, the primary objective of my postdoctoral research is to develop electronic structure-based methods for accurately predicting the catalytic properties of complex materials. In heterogeneous catalysis, high demands are put on emerging catalysts to balance activity, selectivity, cost, and environmental impact. In this respect, bi-and multi-metallic catalysts with complementary functionalities and fine-tuned local properties are promising candidates. Due to the immense structural and compositional complexity, making predictions about these materials is a long-standing challenge. Therefore, I developed two theory-derived models to resolve the mystery of complex materials : (1) predicting chemisorption energies on surfaces of transition metal alloy and (2) a simple and general strategy for predicting the site stability of multi-metallic surfaces and nanoparticles spanning a wide-ranging combinatorial space. Our theoretical models are robust in providing the atomic-level vision and accelerating the reverse engineering for emerging high entropy alloy catalysts.

During my Ph. D., I have worked in the interdisciplinary area of condensed matter physics and computational catalysis with a broad research interest in developing electronic structure methods for designing new materials and understanding their physicochemical properties. I have used state-of-the-art Density Functional Theory (DFT) and beyond approaches (viz. RPA, GW, BSE). I have introduced a robust methodological approach that integrates various levels of theories combined into the multi-scale simulation to address the environmental effect to predict the properties of materials at a finite temperature and pressure. My approach employs the cascade genetic algorithm to model the electronic structures of stable and metastable complex metal oxide clusters that significantly impact heterogeneous catalysis. My research revealed the necessity for finite temperature modeling using DFT (even with appropriate exchange and correlation functionals) fails to predict the stable phases even at a moderately low temperature. This finite temperature modeling approach and designed materials have a wide range of applications in preeminent processes, viz. sulfuric acid decomposition, methane activation, hydrogen evolution reaction (HER) and oxygen evolution reaction (OER), photocatalysis, CO oxidation, hydrogenation, conversion of biomass to fuels, hydrogen evolution reaction (HER) and oxygen evolution reaction (OER), photocatalysis, etc.

Building on my graduate work on finite temperature modeling and my post-doctoral work on developing physics-based methods for the rational design of catalytic materials with targeted properties, my research group will leverage new materials designing methods and employ cutting-edge simulation techniques. My research group will address the following questions: What are the best descriptors? What is the structure-activity relation? What is the structure and electronic factors' role in determining the chemical reaction path? How does the electronic structure of adsorbed molecules modify in the intermediate states, and what is the structure of the intermediate configuration? How does the intermediate complex affect the reactivity and determine the yielding of the product during the catalytic reaction?

My expertise in interdisciplinary areas (physics, chemistry, computational materials simulations, and the development of theoretical methods) makes me uniquely suited to lead a group that employs a rational and multi-scale approach to addressing these challenges. My group will collaborate actively with experimental research groups to unfold the underlying physical insights across length scales. My group will focus on the following topics:

• Finite temperature modeling
• Importance of shape, size, composition, and support interaction
• Metastability triggered catalytic activity
• Integrating Multi-scale modeling and ML-based approaches for designing pragmatic materials
• Photocatalysis

I am highly enthusiastic about the great opportunity to collaborate and make a unique contribution to the field of catalysis and the interdisciplinary research communities for advancing the designing of potential catalytic materials.

Teaching Interests:

I enjoy teaching and assisting students in solving problems. My teaching philosophy is based on encouraging students to have fun while learning and exploring new ideas in the classroom and beyond. I am excited to teach and develop the courses in the core area of chemical engineering, chemistry, and physics.

• Physical chemistry
• Electrochemistry
• General chemistry
• Quantum chemistry
• Chemical modeling
• Chemical engineering
• Thermodynamics
• Materials Physics
• Numerical methods
• Statistical Mechanics
• DFT methods

In addition, I intend to build a course in data science and computational techniques with wide-ranging applications in computational materials engineering.

Since elementary school, I have been committed to acquiring and sharing knowledge with my classmates. We form groups to study subjects, exchange knowledge, find ways to make learning more engaging and solve problems. Therefore, I believe it is crucial to emphasize the importance of learning from one another and sharing information and resources to uplift one another. Thus, one may easily bridge the gap between students from diverse backgrounds and experiences. In my classroom and research group, I am dedicated to fostering a culture of diversity and inclusion. I will support of underrepresented minorities in STEM, both at my university and in the broader community. Ultimately, my goal as a teacher is to encourage and inspire student creativity so that they develop into independent, critical thinkers who can solve real-world challenges.

I have had many opportunities during my graduate training to teach and mentor undergraduate and graduate students. I have also trained first year undergraduate students in the physics laboratory during my PhD. As part of Preparing for Faculty Careers at Stanford University, I studied pedagogical approaches and gained additional responsibilities regarding the instruction of course material. I am currently pursuing a Postdoc Teaching Certificate from Stanford University. Through exposure to evidence-based pedagogical approaches, I aim to strengthen my teaching abilities through this program.