6 papers
Molecular dynamics simulations of Nafion thin films at a platinum catalyst surface: Correlating structure with charging behaviour
Dustin Vivod, Binny A. Davis, Tobias Binninger +1
Electrocatalysis is greatly influenced by the local reaction environment, which is governed by the structure of the catalyst, the distribution of the electrolyte, and the local ele…
Classical theory of electron-ion correlations at electrochemical interfaces: Closing the circuit from double-layer charging to ion adsorption
Nils Bruch, Michael Eikerling, Tobias Binninger
The electric double layer (EDL) that forms at the interface between metals and ionic solutions is at the heart of various energy technologies. Recent experimental data have challen…
Simulating charging characteristics of lithium iron phosphate by electro-ionic optimization on a quantum annealer
Tobias Binninger, Yin-Ying Ting, Konstantin Köster +4
The rapid evolution of quantum computing hardware opens up new avenues in the simulation of energy materials. Today's quantum annealers are able to tackle complex combinatorial opt…
Theory of Electro-Ionic Perturbations at Supported Electrocatalyst Nanoparticles
Yufan Zhang, Tobias Binninger, Jun Huang +1
Nanoscopic heterogeneities in composition and structure are quintessential for the properties of electrocatalyst materials. Here, we present a semiclassical model to study the elec…
Optimization of ionic configurations in battery materials by quantum annealing
Tobias Binninger, Yin-Ying Ting, Piotr M. Kowalski +1
Energy materials with disorder in site occupation are challenging for computational studies due to an exponential scaling of the configuration space. We herein present a grand-cano…
Variational functional theory for coulombic correlations in the electric double layer
Nils Bruch, Tobias Binninger, Jun Huang +1
A classical coulombic correlation functional in one-loop (1L) and local-density-approximation (LDA) is derived for electrolyte solutions, starting from a first-principles many-body…