Transition State Theory
Catalysis
Catalysis
Deactivation Processes: Jablonski Diagram
Reaction Mechanisms: The Steady-State Approximation
Heterogeneous Catalysis
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Updated: Jun 21, 2026

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
Published on: April 12, 2019
T G Mattos1, Fábio D A Aarão Reis
1Instituto de Física, Universidade Federal Fluminense, Av. Litoranea s/n, Campus da Praia Vermelha, Niteroi RJ 24210-340, Brazil. tgmattos@if.uff.br
Catalyst poisoning reduces activity. This study models poisoning in reaction-diffusion systems, revealing phase transitions and critical behaviors affecting reactant concentration decay and reaction kinetics.
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