Nicolas Georg Hörmann

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We discuss grand canonical simulations based on density-functional theory to study the thermodynamic properties of electrochemical interfaces of metallic electrodes in aqueous environments. Water is represented using implicit solvation, here via the self-c ...

Continuum models to handle solvent and electrolyte effects in an effective way have a long tradition in quantum-chemistry simulations and are nowadays also being introduced in computational condensed-matter and materials simulations. A key ingredient of co ...

In catalysis science stability is as crucial as activity and selectivity. Understanding the degradation pathways occurring during operation and developing mitigation strategies will eventually improve catalyst design, thus facilitating the translation of b ...

In this work, we present and apply schemes to determine from first-principles calculations the relevant effective parameters used in phase field theory simulations of battery compounds. In particular, we derive that a consistent free energy density can be ...

Nicolas Georg Hörmann

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Grand canonical simulations of electrochemical interfaces in implicit solvation models

Solvent-Aware Interfaces in Continuum Solvation

Potential-induced nanoclustering of metallic catalysts during electrochemical CO2 reduction

Phase field parameters for battery compounds from first-principles calculations