(363s) Enhancing Material Performance through Electronic Property Manipulation: Anisotropy Energy in Ferrite Compositions and Charge Condensation on Water Gas Shift Reaction

Computational Catalysis, Density Functional Theory, Computational Materials Design, Electrochemistry, Cathode synthesis and characterization

Abstract

My Ph.D. research focuses on tuning and enhancing electronic properties to improve material performance through compositional changes in magnetite (Fe₃O₄) and modifying electron density at catalyst (Pt, Cu, Au, Ni, and Ru) active sites for the Water Gas Shift (WGS) reaction. This investigation employs Density Functional Theory (DFT) to capture the energy of the structures.

In my initial project, I investigate the composition – magnetic property relationship in ferrites. This involves tuning the site and composition through transition metal substitution (Mn, Ni, Co, Cu and, Zn) over Fe and estimate the magnetic saturation and anisotropy of substituted ferrites. This knowledge can serve as a guide on selecting compositions that can maximize performance.

My current research focuses on studying the effect of charge condensation on intermediate and transition state scaling relationships. Charge Condensation is a method to condense charge on active sites of catalyst enabling the extra electrons to influence the reaction rates. My goal is to identify the effect of charge on WGS reaction mechanism and provide insights into surpassing the conventional limits of catalytic efficiency. My master’s thesis research work focused on developing cathodic materials for Li-ion batteries. 3D nano architectures of mixed metal oxides (Fe and Mn-based) are synthesized and tested for their lithium capacity retention. The materials demonstrated reasonable capacity retention (>150 mAh g^-1) and stability under high current rates (100 mA g^-1). I have continued this line of research under the role of Battery Scientist in an industry setting before going back into university.

Overall, my research expertise lies in the implementation of computational tools, building models and design and characterization of electrochemical system.