126 citations · 538 across the 17 of their papers we have counts for
8 papers · 1 filter
Revisiting the storage capacity limit of graphite battery anodes: spontaneous lithium overintercalation at ambient pressure
Cristina Grosu, Chiara Panosetti, Steffen Merz +5
The market quest for fast-charging, safe, long-lasting and performant batteries drives the exploration of new energy storage materials, but also promotes fundamental investigations…
Function-Space Based Solution Scheme for the Size-Modified Poisson-Boltzmann Equation in Full-Potential DFT
Stefan Ringe, Harald Oberhofer, Christoph Hille +2
The size-modified Poisson-Boltzmann (MPB) equation is an efficient implicit solvation model which also captures electrolytic solvent effects. It combines an account of the dielectr…
Evidence for the Active Phase of Heterogeneous Catalysts through In Situ Reaction Product Imaging and Multiscale Modeling
S. Matera, S. Blomberg, M. J. Hoffmann +4
We use multi-scale modeling to analyze laser-induced fluorescence (LIF) measurements of the CO oxidation reaction over Pd(100) at near-ambient reaction conditions. Integrating dens…
kmos: A lattice kinetic Monte Carlo framework
M. J. Hoffmann, S. Matera, K. Reuter
Kinetic Monte Carlo (kMC) simulations have emerged as a key tool for microkinetic modeling in heterogeneous catalysis and other materials applications. Systems, where site-specific…
When atomic-scale resolution is not enough: Spatial effects in in situ model catalyst studies
Sebastian Matera, Karsten Reuter
We investigate transport effects in in situ studies of defined model catalysts using a multi-scale modeling approach integrating first-principles kinetic Monte Carlo simulations in…
Towards a first-principles chemical engineering: Transport limitations and bistability in in situ CO oxidation at RuO2(110)
Sebastian Matera, Karsten Reuter
We present a first-principles based multiscale modeling approach to heterogeneous catalysis that integrates first-principles kinetic Monte Carlo simulations of the surface reaction…