Fritz Haber Institute of the Max Planck Society

The Manifestation of the Electrochemical Potential Gradient in the Kinetic Landscapes of Interfacial Electrochemistry

ABSTRACT The electrochemical potential gradient constitutes a free energy driving force. Understanding how this gradient manifests itself and drives electronic and ionic charges through the bulk and across interfaces is important across the natural sciences, including in solar ce...

General-purpose LLMs as constrained crystal composition generators

Abstract The targeted discovery of inorganic materials remains challenging due to the vastness of compositional design spaces and the high cost of exhaustive screening. Task-specific generative artificial intelligence represents a particularly efficient alternative to screening,...

Accelerating Identification of Relevant Polarons in Batteries

Abstract Many of the materials under consideration as battery electrodes are known to exhibit polarons─charge carriers localized through polarizing their environments, which are unfortunately quite costly to tackle by theory. Next to costly ab initio methods and geometry optimiza...

THz-driven scanning tunneling-induced luminescence: a brief review

Terahertz-lightwave-driven scanning tunneling microscopy (THz-STM) enables femtosecond control of tunneling currents by transiently gating the junction bias with single-cycle THz pulses. STM-induced luminescence (STML), on the other hand, provides spectrally resolved optical acce...

ZrCo 3 B 2 and HfCo 3 B 2 Electrodes Go on Stage for Oxygen Evolution Reaction

ABSTRACT The water electrolysis is one of the key processes for producing hydrogen—a clean and sustainable energy carrier. However, its wide application onto the industrial scale still lack of the long‐lasting and highly efficient electrocatalysts for the kinetically sluggish oxy...

Contrasting Roles of Rare-Earth and Ga Oxide Additives in Spinel-Derived Water-Tolerant Ni-Co/Al2O3 Catalysts for Ammonia Decomposition

Abstract In this study, Ni-Co-Al mixed oxides were synthesized via continuous-flow hydrothermal synthesis (CFHS) in supercritical water (T ≥ 445 °C, p = 24 MPa) and combined with different loadings of La-, Ce-, and Ga-based oxides. From these precursors, catalysts for the decompo...

Surface structural evolution of α-Al2O3(11-20) from UHV to ambient conditions probed by vibrational sum frequency spectroscopy

Water can restructure oxide surfaces and thereby alter interfacial chemistry, yet determining the operative termination under realistic conditions remains challenging when multiple terminations are close in stability and when interfacial OH-stretch spectra are congested by physis...

Element-Specific DonorNumbers for Anions

Abstract Anion interactions with cations/molecules are crucial across chemistry and biology: in battery electrolytes, synthesis, atmospheric processes, and protein denaturation. Selecting the optimum anion represents an immense challenge, as anion interactions are diverse and com...

Benchmarking local geometry optimization algorithms for computational materials discovery

Most current computational materials discovery workflows are dependent on efficient and reliable structure relaxations in order to predict a hypothetical material's equilibrium structure. Besides an accurate description of the potential energy surface, this requires efficient and...