Interfacial Chemistry

In Kastlunger’s research group, we focus on the first-principles modelling of reaction processes at the (electrified) solid/liquid and solid/gas interface. We try to improve our understanding of relevant surface reactions for renewable energy conversion.

Therefore, we develop ways to capture the influence of the various components of the complex interface on the atomic-scale energetics, which, coupled to statistical thermodynamics, allow us to explain experimental observations on the macroscale.

The key interests of the group are:

  • Improving the simulation strategies for reactions at the (electrified) solid/liquid interface.
  • Developing simulation schemes for electrochemical kinetics.
  • Performing mechanistic analyses for complex reaction networks within catalysis.
  • Investigating the influence of potential, pH, mass transport, surface morphology etc. in (electro-)catalytic activity and selectivity.

List of Publications:

 

Selected Publications:

Combining first-principles kinetics and experimental data to establish guidelines for product selectivity in electrochemical CO (2) reduction
G Kastlunger, H Heenen, N Govindarajan
ACS Catal.13, 7, 5062–5072 (2023)

Electrochemistry from the atomic scale, in the electronically grand-canonical ensemble
P Lindgren, G Kastlunger, AA Peterson
The Journal of Chemical Physics 157 (18), 180902 (2022)

Using pH dependence for understanding mechanisms in electrochemical CO reduction
G. Kastlunger, L. Wang, N. Govindarajan, H.H. Heenen, S. Ringe, T. Jaramillo, C. Hahn, K. Chan
ACS Catalysis 12 (8), 4344–4357 (2022)

Thermodynamically consistent free energy diagrams with the solvated jellium method
 G Kastlunger, P Lindgren, AA Peterson
Atomic‐Scale Modelling of Electrochemical Systems, 301-328 (2021)

On the coupling of electron transfer to proton transfer at electrified interfaces
A. Ge, G. Kastlunger, J. Meng, P. Lindgren, J. Song, Q. Liu, A. Zaslavsky, T. Lian, A.A Peterson
Journal of the American Chemical Society 142 (27), 11829-11834 (2020)

Controlled-potential simulation of elementary electrochemical reactions: proton discharge on metal surfaces
G Kastlunger, P Lindgren, AA Peterson
The Journal of Physical Chemistry C 122 (24), 12771-12781 (2018)