Projects

2. Metal–Metal Interfaces: Structural Evolution of Epitaxial Film Electrodes and Core@shell Nanocatalysts

Advancing hydrogen energy systems and carbon-negative technologies requires catalysts with exceptional activity, stability, and selectivity. My research focuses on understanding and engineering metal–metal and metal–oxide interactions to develop intelligent catalytic systems for electrochemical energy conversion and sustainable chemical processes.

A central theme of this work is the investigation of strong metal–support interactions (SMSIs), a foundational concept in heterogeneous catalysis characterized by the partial envelopment of metal nanoparticles by ultrathin oxide layers. Although complete encapsulation can suppress catalytic activity by blocking active sites, controlled interfacial engineering offers powerful opportunities to enhance catalyst selectivity, durability, and overall electrochemical performance.

This research examines the structural evolution and preferential formation of several key interfacial architectures, including:

• 2D dense oxide/metal interfaces, which can selectively block reactive sites to suppress undesired side reactions and improve product selectivity;

• 2D microporous oxide/metal interfaces, which may create bifunctional catalytic surfaces with enhanced activity and long-term stability;

• 1D oxide/metal interfaces, which play a critical role in defect passivation and durability enhancement under harsh electrochemical operating conditions.

These interface-engineering strategies are particularly relevant to electrochemical processes associated with the oxygen, carbon, and nitrogen cycles, including fuel cells, electrolyzers, and carbon-conversion technologies. By integrating advanced computational modeling with experimental characterization, this work aims to establish fundamental design principles for next-generation epitaxial film electrodes and core@shell nanocatalysts capable of supporting efficient and durable clean-energy systems.

3. Oxide–Oxide Interfaces: Active Phases and Reaction Centers of Transition-Metal Oxyhydroxides for Oxygen Evolution

The oxygen evolution reaction (OER) represents one of the primary kinetic bottlenecks in water electrolysis and metal–air battery technologies. Despite its central importance in sustainable energy conversion, the nature of the active catalytic phases under highly oxidative aqueous environments remains insufficiently understood, posing a major challenge for the rational design of high-performance OER catalysts.

My research focuses on uncovering the active phases, reaction centers, and mechanistic pathways of transition-metal oxyhydroxide catalysts during oxygen evolution. This work combines advanced computational methodologies with experimental validation to establish a fundamental understanding of catalytic behavior at the atomic scale.

To accurately model strongly correlated oxide systems, this research employs advanced error-cancellation strategies and simulated annealing techniques to identify energetically favorable active structures and interfacial configurations. These theoretical models are directly connected to experimental observations through spectroscopy simulations, including X-ray absorption spectroscopy (XAS), enabling detailed interpretation of catalyst structure and electronic behavior under operating conditions.

In addition, machine learning approaches are integrated into the catalyst design framework to identify multifunctional active sites capable of overcoming conventional catalytic scaling relationships. The ultimate objective is to develop next-generation oxyhydroxide catalysts with enhanced activity, stability, and efficiency for water-splitting and renewable energy-storage technologies.

4. Solid–Liquid Interfaces: Rigorous Modeling of Electrified Electrolyte/Electrode Interfaces

Understanding electrochemical processes at solid–liquid interfaces is essential for the development of efficient and durable energy-conversion technologies. Compared with conventional gas–solid catalysis, modeling aqueous electrocatalytic systems presents significantly greater complexity due to the coupled effects of solvent dynamics, dissolved ions, pH, and electrode potential at electrified interfaces.

My research focuses on the rigorous theoretical modeling of electrolyte/electrode interfaces using advanced atomistic simulation techniques. This work integrates ab initio molecular dynamics with sophisticated energy-level alignment and potential-control methodologies to accurately describe the structure and dynamics of water–solid interfaces under realistic electrochemical conditions.

These approaches enable detailed characterization of critical electric double-layer phenomena, including hydrogen-bonding networks, cation-specific interactions, interfacial charge distributions, and electrode-potential effects. By capturing the dynamic nature of electrochemical environments at the atomic scale, this research provides fundamental insight into reaction mechanisms and interfacial stability during electrocatalytic operation.

The resulting theoretical framework supports the investigation of complex electrochemical reactions relevant to sustainable energy technologies, including water splitting, carbon conversion, and fuel-cell processes. Ultimately, this work aims to guide the rational design of catalysts and electrode materials with enhanced activity, selectivity, and long-term durability for next-generation energy applications.