Interfacial Chemistry

The theoretical study of vacuum/solid and liquid/solid interfaces requires a framework that can treat several material classes in different states of matter (solid, liquid, and/or gas-phase) reliably at the same time. Through quantum chemistry and density-functional-theory methods, we assess not only the surface/interface properties but also the microscopic processes and mechanisms of chemistry at interfaces. Our research interests in interfacial chemistry cover heterogeneous catalysis, electrocatalysis, physical chemistry, and electrochemistry.

Chemistry at surfaces and interfaces

Atomistic modeling

Using first-principles electronic structure methods, we explore rational catalyst design, search for improved electrode materials, and study the mechanism of photocatalysis. The elucidation of elementary surface and interface processes such as adsorption, desorption and diffusion of particles are still our primary interest. Based on potential energy surfaces derived from quantum chemistry calculations, additionally we employ kinetic Monte Carlo and molecular dynamics methods to investigate dynamical, statistical and kinetic properties of the studied systems.

Selected publications

Comparing ab initio Molecular Dynamics and a Grand Canonical Scheme for the Electric Double Layer of the Pt(111)/Water Interface, J. Phys. Chem. Lett. 14, 2354–2363 (2023)
Challenges in the modeling of elementary steps in electrocatalysis, Curr. Opin. Electrochem. 37, 101170 (2023)
Ab initio simulations of water/metal interfaces, Chem. Rev. 122 , 10746–10776 (2022).
Density fluctuations as door-opener for diffusion on crowded surfaces, Science 363, 715-718 (2019).

Modeling electric double layer