Understanding the dynamic restructuring of bimetallic catalysts under reaction conditions is key to improving their performance and stability. Here, we unveil the drastic changes in the structure and surface composition of copper-encapsulated NiO islands supported on Cu(100) during CO2 hydrogenation. Using in situ low-...
M. Prieto, Hao Wan, L. Tănase et al.· Angewandte Chemie· 0 citations
Reaction barrier calculations present the major bottleneck in the systematic exploration of surface reaction networks in heterogeneous catalysis via atomistic simulations. Each transition-state search introduces a high-dimensional configuration space of initial and final-state combinations that must be explored to iden...
Hyunwook Jung, Emanuel Colombi Manzi, Tiago J. Goncalves et al.· npj Computational Materials· 1 citation
Metal surfaces undergo structural, compositional, and morphological changes in response to their chemical environment. Tuning the surfaces'function and stability for a given application correspondingly necessitates an understanding of how this surface evolution couples to external conditions. Here, we demonstrate the f...
F. Riccius, Karsten Reuter, H. Heenen et al.· 1 citation
Dyna-Mat-v1.0 shows that end-to-end finite-temperature validation is essential for quantifying the predictive behaviour of foundation MLIPs, and provides a simple, scalable route for assessing them beyond static and harmonic benchmarks relevant to materials design.
Mikołaj J Gawkowski, Nongnuch Artrith, Silvia Bonfanti et al.· 1 citation
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