(4qe) Computational Investigations of the EDL Structure on Electrocatalytic Reactions

The growing demand for clean, sustainable energy is driving the development of electrochemical energy technologies, including fuel cells, batteries, and electrolyzers, which are expected to play a key role in the future energy landscape. However, the widespread implementation of these technologies depends on the availability of cost-effective and efficient catalysts. My research interests lie in the rational design of electrocatalytic systems, which are critical for achieving these targets and facilitating the transition to a sustainable energy economy. By combining my expertise in theoretical and computational methods - such as density functional theory (DFT), ab initio molecular dynamics, and classical force fields - with data-driven approaches, I aim to explore electrochemical interfaces and discover new materials for energy conversion and storage.

My research experience includes computational study of oxygen evolution reaction (OER), water oxidation reaction (WOR), nitrate reduction reaction (NO3RR), and the role of EDL on electrochemical properties using VASP and CP2K software packages. Using DFT-based methods, including AIMD-based enhanced free energy sampling methods, I investigated catalyst materials such as metals, metal oxides including IrO2, RuO2 and NiFe-based (oxy)hydroxides, and graphene-based single- and dual-atom PGM-free catalysts.

For future research, I am interested in atomistic simulations of electrochemical systems with an emphasis on the effect of EDL on interfacial reactions. To achieve this goal, I will leverage on my existing expertise and extend my analysis to microkinetic modeling and machine-learning based methods. In particular, I will address the following questions: 1) What is the structure of the EDL under applied voltage? 2) How does the choice of electrolyte affect the activity and selectivity of reactions, occurring at the cathode and anode? 3) Can we focus on the electrolyte engineering and transfer to more abundant electrode materials?

Teaching Interests:

My teaching philosophy centers on fostering a deep understanding of fundamental principles while encouraging critical thinking and practical application. I believe in balancing theoretical rigor with real-world relevance, ensuring that students not only grasp key concepts like thermodynamics, fluid mechanics, and reaction engineering but also learn how to apply them to solve complex engineering problems. My approach emphasizes active learning, using problem- based and collaborative methods to engage students in hands-on experiences, such as case studies and simulations, that mirror industrial challenges. By creating an inclusive and supportive classroom environment, I encourage students to ask questions, explore creative solutions, and develop a strong foundation for lifelong learning in engineering. My ultimate goal is to empower students with the confidence and skills to navigate both academic challenges and the demands of the engineering profession.

With my background, I am well-equipped to teach both undergraduate and graduate courses in chemical engineering and materials science. Additionally, I am eager to design courses that integrate insights from my research, including: (1) a course on Machine Learning Applications in Engineering, and (2) a graduate-level course in Interfacial Engineering, which holds significant relevance for industries such as energy, water, agriculture, healthcare, and transportation. These courses would provide students with cutting-edge knowledge and practical skills applicable to a wide range of engineering challenges.