RESEARCH

RESEARCH INTERESTS

Energy and Environment
Heterogeneous Catalysis
Reaction Mechanisms, Kinetics, and Transport
Theory and Computation
Artificial Intelligence

OVERVIEW

Catalysis represents a confluence of fundamental and practical endeavors that draw from multidiscipline contributions. It has become a key pillar in addressing global challenges related to climate change, energy supply, and environmental pollution. Designing and developing efficient catalysts requires rigorous insights into catalyst structures and properties, the mechanisms by which catalytic turnovers occur, and the practical challenges these systems face.

Our group aims to develop accurate analytical methods and rational design strategies for catalytic processes and materials that are essential for achieving carbon neutrality, energy sustainability, and emissions control.

We employ multidimensional and interdisciplinary approaches, combining experimental techniques (synthesis, kinetics, spectroscopy), kinetic and mathematical modeling (mean-field kinetics, reaction-transport formalisms, statistical simulations), and computational methods (density functional theory, ab-initio molecular dynamics, artificial intelligence) to foster rapid iteration between experiment and theory and to enable continuous innovation in catalyst design.

Reaction within the void

Microporous solids offer distinct advantages in many catalytic processes through their confinement and diffusion properties. The confinement effects stabilize intermediates and transition states through van der Waals (vdW) interactions, while the small void structures impose diffusional hurdles that can strongly influence selectivity. These two effects are inextricably linked, with remarkable consequences for reactivity and selectivity in reactions occurring within voids of molecular dimensions.

Our group seeks to unravel how such confinement and configurational effects combine to shape reaction kinetics and selectivity. We aim to harness these effects to develop efficient catalytic strategies for advancing carbon neutrality.

Reaction on the surface

Surfaces are often crowded under catalytic conditions to enable maximum efficiency in the utilization of surface sites. Such dense surface adlayers impose strong intermolecular repulsion on bound intermediates and transition states, leading to complex reaction dynamics influenced by both “through-space” and “through-surface” interactions.

Our research aims to develop rigorous kinetic formalisms that account for these intermolecular interactions and capture their impact on reaction dynamics. By integrating these insights with advanced synthesis and characterization techniques, we seek to inform and guide the design and development of effective catalysts for energy sustainability.

Reaction in the reactor

The performance of a practical catalytic process is determined not only by the intrinsic reaction kinetics but also by their interplay with transport phenomena and heat transfer within the reactor. Concentration and temperature gradients, both within catalyst aggregates and along the reactor bed, significantly influence local reaction rates and selectivity. These effects are unavoidable and useful in practice; they present challenges in mechanistic analysis but provide, in exchange, substantial incentives to control and optimize catalytic processes.

Our group seeks to establish accurate assessments of the coupling of reaction kinetics, transport phenomena, and heat transfer through combined multiscale modeling with advanced manufacturing, sensor, and characterization techniques. We aim to leverage these insights to develop design strategies for the purposeful and precise control of catalytic performance in the applications of carbon neutrality, energy sustainability, and emissions control.

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