Theory of Electrocatalytic Interfaces | Junior Prof. Dr. Jun Huang
About
We develop physics-based models for interfaces and reactions in electrocatalysis. We take a hierarchical approach to these challenging problems, combining first-principles calculations, model Hamiltonians, and phenomenological theories.
Funded by: Helmholtz Investigator Group
"Insight must precede application"
(Max Planck, 1858 - 1947)
Our mission
Development of conceptual models and theoretical tools to facilitate the understanding of interfacial structures and processes in electrochemistry.
Our views
In a time when the realms of data science and machine learning hold significant sway, our steadfast belief in the power of physics-based modelling has continuously steered our path. We firmly stand by the immense value that an analytical expression holds in unravelling the fundamental mechanism that underlies a diverse array of phenomena.
Dealing with equations and theoretical models in our everyday research, we often forget to really make sense of them. If we stop calculation and take time to rethink even the simplest equation/model in our field, we may find that their sleeping power is yet waiting to be woken up, a full realization of which may open new avenues to build a better world.
A research paper might not change the field, but I fully agree that it is a pivotal moment in a student's career path.
Research Topics
Density Potential Functional Theory
We have been developing a unique semiclassical, constant-potential functional approach for modelling electrical double layer (EDL). Our method combines the orbital-free density functional theory for electrons and classical statistical field theory of electrolyte solutions. Our approach enables computationally efficient simulations of EDLs under constant-potential conditions, opening an avenue to model EDLs at roughened surfaces and mesoscopic structures that are beyond the capabilities of ab initio approaches limited by computational cost and classical approaches without considering metal electronic effects.
EDL Effects in Electrocatalysis
Electrocatalytic reactions occur in the electrical double layer (EDL) at the electrode-electrolyte interfaces, while the influence of the EDL structure on the reaction is unclear even for simplest reactions. We aim at developing fundamental understanding of EDL effects on elementary charge transfer at electrocatalytic interfaces, using the Newns-Anderson model Hamiltonian approach as an analytical tool. The focus is put on electron transfer at highly charged electrode surfaces, like the Ag electrode in carbon dioxide reduction reaction, for which the classical Marcus theory seems to be insufficient.
Heterogeneous, Mesoscopic, Dynamic Interfaces
Real-world electrocatalysts are often heterogeneous in composition on the mesoscopic scale, while most fundamental understanding has been collected on ideally planar electrodes. A prominent example is Pt nanoparticles supported on carbon materials, featuring the overlap of the EDLs of Pt and carbon. In addition, these reactive interfaces are not static but evolve dynamically during operation. It is our long-term goal to understand how the mesoscopic heterogeneities influence the EDL structure and reaction kinetics, and in turn how the reactions drive the dynamic evolution of the interfaces.
"Interest → Preparation → Breakthrough,
I think, is the necessary three-step process for any research work”
(Chen-Ning Yang, 1922-)
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"Every mathematician has only a few tricks"
(Gian-Carlo Rota, 1932-1999)
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Last Modified: 10.12.2024