(2kh) Advancing Catalyst Design through Insights from Computational Modeling

Background and Motivation:

Heterogeneous catalysis is crucial in industrial processes, accounting for over 20% of industries involved in chemical conversion. There is a need for a deeper understanding of surface phenomena and atomic-level chemical reactions. Density functional theory (DFT) calculations, particularly for reaction and activation energies, provide valuable insights into catalyst activity and stability. Developing computational tools to comprehend complex reactions like dehydrogenation, hydrogenation, and hydrocarbon combustion is imperative.

Experience in Strategy and Approaches:

During my PhD tenure in IIT Indore, I have gained experience in homogeneous catalysis, heterogeneous catalysis, solar cell and machine learning. Side by side, my postdoctoral research at Stanford University focused on developing improved methods for designing heterogeneous catalysts. We have developed a coordination-based α-scheme model that accurately predicts metal binding energies and extensively studied metals including Ag, Au, Co, Cu, Ir, Ni, Os, Pd, Pt, Rh, and Ru to understand their relationships and impact on catalyst performance. Moreover, we have investigated the influence of adsorbate-adsorbate interactions on catalyst behavior, incorporating electronic and electrostatic components in a model. At the end we have successfully predicted the strength of adsorbate-adsorbate interactions, leading to a significant advantage in understanding catalyst behavior.

The more information regarding my research experience, research interests and publications can be found here.

Future Directions:

Goal:

Based on my vast earlier experience, my primary goal in future will be as follows:

• Contribute to the development of more effective catalysts addressing societal challenges.
• Focus on understanding the impact of promoters and organic additives on catalytic surfaces.
• Develop a computational model to gain insights into reactions involving promoters and organic substrates.
• Create an automated and accurate model to provide valuable insights into promoter and organic additive-based catalysts, aiding optimal choices for complex reactions.
• Interest in developing a model for alloys that considers the type and number of metals present in the surroundings.
• Establish scaling relations among binding energies of metals in alloys by manipulating neighboring atoms and investigating surrounding effects.
• Leverage data science and machine learning techniques to gain deeper insights into catalysis and screen a large number of potential catalysts.
• Utilize open-source resources like the Materials Project, Cathub, and CCSD to extract valuable insights into structures and reactivity for various reactions.
• Utilize computational chemistry to advance the field of catalysis and contribute to the development of effective and sustainable catalysts.
• Close collaboration with the experimentalist to validate my finding and help them to move forward in the field of catalysis.

Teaching Interests

My teaching interests are based on fundamental chemistry education with a focus on Physical, Inorganic, Fundamental of Surface Science, Quantum, Computational Chemistry, and Sustainable Practices

I am passionate about educating students in the fascinating field of chemistry as well as chemical engineering, with a particular interest in Physical Chemistry, Inorganic Chemistry, Quantum Chemistry, Chemical Modeling, Computational Chemistry, Surface Science and Sustainable and Green Chemistry. As a teacher, my primary goal is to foster a deep understanding and appreciation for these diverse branches of chemistry while instilling critical thinking skills and promoting sustainable practices.

• In Physical Chemistry, I aim to guide students through the fundamental principles that govern the behavior of matter and chemical systems. By emphasizing the underlying concepts and their practical applications, I strive to create an engaging learning environment that helps students grasp complex topics such as thermodynamics and chemical kinetics.
• In Inorganic Chemistry, I believe in exploring the unique properties and reactivity of inorganic compounds, including coordination compounds, transition metals, and main group elements. Through hands-on experiments and theoretical discussions, I encourage students to explore the diverse applications of inorganic chemistry in catalysis, materials science, and bioinorganic chemistry.
• Quantum Chemistry represents a fascinating realm where students can delve into the principles that govern atomic and molecular behavior at a fundamental level. By utilizing theoretical models and computational tools, I aim to guide students in understanding the quantum nature of matter and its impact on chemical systems. This includes exploring concepts like molecular orbital theory and electronic structure.
• Chemical Modeling and Computational Chemistry provide powerful tools for simulating and predicting chemical phenomena. In my teaching, I emphasize the importance of computational methods and their applications in understanding complex chemical systems, designing new materials, and optimizing chemical reactions. Through hands-on experiences with software packages and simulations, I aim to equip students with the skills necessary to tackle modern chemical challenges.
• Fundamental of Surface Science plays a crucial role in understanding the behavior of materials at interfaces. I am dedicated to introducing students to the principles of surface science, including surface energy, adsorption, and catalysis. By exploring experimental techniques and theoretical models used in surface science research, I aim to provide students with a solid foundation for investigating surface phenomena and their relevance in areas such as nanotechnology, energy storage, and environmental science.
• Additionally, I am dedicated to integrating Sustainable and Green Chemistry principles into my teaching. I believe it is essential to educate students about environmentally friendly practices and their role in addressing global challenges such as climate change and resource depletion. By highlighting sustainable approaches to synthesis, catalysis, and waste management, I strive to inspire students to make ethical and responsible choices in their future careers.

In summary, my teaching interest lies in fostering a deep understanding of Physical, Inorganic, Quantum, and Computational Chemistry, along with the Fundamental of Surface Science while also instilling a strong awareness of sustainable and green practices. By creating an interactive and inclusive learning environment, I aim to empower students to become knowledgeable and conscientious scientists who contribute to the advancement of chemistry as well as chemical engineering and the well-being of our planet.