(2ec) Understanding and Engineering Sustainable Catalysis

Sustainable catalysis plays a pivotal role in unlocking the full potential of renewable energy and driving environmentally friendly applications. My overarching goal is to gain fundamental insights into thermocatalysis through first-principles simulations, utilize data science-guided approaches to design innovative materials, and establish in-house manufacturing capabilities for their production. I aim to leverage my expertise in catalyst synthesis, reactor design, and atomic-scale modeling to gain valuable insights into heterogeneous catalysis under realistic reaction conditions and develop active and stable catalysts for sustainable applications. By focusing on transforming waste into valuable products, I aim to contribute to the circular economy and minimize environmental impact.

M.Sc. Research

My work focused on synthesizing and testing heterogeneous catalysts for glycerol dry reforming. This reaction has particular importance in efficiently converting waste material that might reduce the cost of biodiesel production considerably while disposing of hazardous greenhouse gas. We employed techniques like incipient wetness impregnation to synthesize novel catalysts with high surface area supports and active metals. Rigorous testing for glycerol dry reforming has enabled us to understand catalyst performance and identify atomic-level causes of deactivation. Collaborative efforts with other research groups have facilitated catalyst characterization and enhanced our understanding of coking and reaction mechanisms.

Furthermore, I performed computational fluid dynamics simulations to design reactors for reactions that require precise temperature control. We modeled microchannel reactors with integrated cooling channels to enhance heat transfer and deliver volume intensification. We examined the impact of various reactor properties and operational conditions on conversion, selectivity, and temperature distribution along the channels. My focus has been on water-gas shift and ethylene oxidation reactions, where controlling the temperature is critical for achieving high conversion and selectivity.

Ph.D. Research

My doctoral research focuses on developing a dynamic perspective on reaction mechanisms within an emerging class of catalytic materials. Atomically dispersed catalysts offer a promising solution to the limited availability of precious metals. The primary objective is to enhance atomic efficiency by anchoring Pt single atoms on TiO₂ support. The Pt metal can bind to different surface sites, exhibiting unique electronic and chemical properties. Due to the dynamic nature of single atoms and their distribution across different surface sites, the theoretical study of single-atom catalysts is challenging yet essential in uncovering the detailed reaction mechanisms. To address these intriguing properties, we used ab-initio molecular dynamics studies to explore the stability of active sites against thermal perturbations and adsorbate binding. Concurrently, we analyzed the mechanisms and turnover frequencies of CO oxidation through density functional theory calculations and kinetic modeling. By combining these methods, we moved beyond the traditional static descriptions of reaction mechanisms and deliver a dynamic picture, ultimately providing a comprehensive understanding of atomically dispersed catalysts and facilitating the design of more efficient catalysts.

My research also involves collaborative efforts to develop matrix completion methods for efficient reaction rate calculations. We developed two innovative algorithms: harmonic and polynomial variety-based matrix completion. These algorithms exploit the similarities between chemical reaction paths and signal processing methods, allowing for the efficient computation of higher derivatives of quantum chemical energy that are typically computationally expensive. We established the robustness of both algorithms and their capability to accurately predict quantum and variational effects across a wide range of chemical reactions. Our work is paving the way for the advancement of more sophisticated theories that are currently cost-prohibitive, making them more accessible and practical.

Teaching Interests

I am passionate about creating an inclusive and supportive learning environment where students feel valued, respected, and empowered to engage actively in their educational journey. I also believe it is important to set clear learning objectives and ensure that students understand the goals and expectations of the course. I plan to design new courses or adapt existing classes by constructing syllabuses, homework, and in-class activities that align with specific learning objectives. This will allow students to understand how each objective contributes to their skill acquisition clearly.

I have over two years of teaching assistantship experience in senior-level design courses encompassing most undergraduate chemical engineering principles. Along with my in-depth knowledge of chemical engineering fundamentals, I feel comfortable teaching core courses. I also plan to design classes that align with my research interests and help students gain research skills. I believe my mentoring roles with undergraduate and high-school students will greatly contribute to my ability to plan and develop engaging courses.