Research Projects

As the global population expands, the need for essential chemicals and energy resources is projected to rise significantly. Addressing this growing demand while minimizing environmental harm presents a substantial challenge. One potential solution lies in electrification, which provides a pathway to store and transform renewable energy into valuable chemicals and energy carriers. At the heart of this transformation are electrocatalysts, which play a crucial role by enhancing the efficiency and selectivity of chemical reactions. A prominent example is the use of electrochemical water splitting for hydrogen generation, where the slow kinetics of the oxygen evolution reaction (OER) serve as a major bottleneck. Earth-abundant transition metal oxides have emerged as promising candidates for enhancing OER rates. A breakthrough in this field was the discovery that incorporating iron, either deliberately or unintentionally, into nickel oxyhydroxide electrocatalysts significantly boosts OER activity. This revelation sparked about the true active sites and stable surface states of the catalysts in OER materials. Nevertheless, it is essential to highlight that the generation of oxygen is intricately linked to both the applied potential and the presence of cations when utilizing these electrocatalytic materials. There remains a pressing need to unravel the mechanisms behind the in-situ incorporation of trace metal cations and their influence on the electrochemical, structural, and electronic characteristics of OER electrocatalysts. From the computational electrochemistry point of view, current computational approach overlooks critical aspects like reaction kinetics, solvent effects, and the construction of free energy surface with explicit consideration of potential dependence. In addition, development of computational protocol is utmost important to model the stable surface state to capture the electrochemically active surfaces and interfacial dynamics under reaction conditions. Adopting constant potential-based quantum mechanical modeling will offer deeper insights by better representing surface structures and studying reaction mechanisms as a function of electrode potential. The DYNASTY project aims to develop a multi-scale approach for optimizing cation components in electrochemical OER by investigating the metal-water interface, a key factor in product formation efficiency. The research focuses on understanding cation roles, active site dynamics, and surface stability under electrochemical conditions, with an emphasis on in-situ cation exchange. Using insights from electronic structure analysis, the project introduces design principles for optimizing surface active sites and dynamically stable state. These principles are expected to have broad applications, extending beyond OER to other electrocatalytic processes.