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Phase transitions and crossovers in reaction-diffusion models with catalyst deactivation.

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

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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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Area of Science:

  • Chemical Engineering
  • Materials Science
  • Physical Chemistry

Background:

  • Catalyst deactivation limits operational efficiency.
  • Poisoning by chemisorbed species is a key deactivation mechanism.
  • Understanding poisoning effects is crucial for catalyst design and longevity.

Purpose of the Study:

  • To investigate catalyst poisoning effects in reaction-diffusion models.
  • To analyze unimolecular and bimolecular single-species reactions on lattices.
  • To characterize phase transitions and critical behaviors under poisoning.

Main Methods:

  • Development of one-dimensional reaction-diffusion models.
  • Simulation of unimolecular and bimolecular reactions on lattices with random catalytic sites.
  • Analysis of reactant concentration decay and phase transitions.

Main Results:

  • Identified transitions between continuous decay and complete catalyst poisoning phases.
  • Critical system behavior mimics two-species annihilation with t(-1/4) decay.
  • Observed significant crossovers to asymptotic scaling in unimolecular reactions.
  • Detected two crossovers in bimolecular reactions due to rapid decay.

Conclusions:

  • Catalyst poisoning induces critical phenomena affecting reaction kinetics.
  • Effective power-law decay can persist, mimicking altered reaction rates.
  • Model predictions offer insights into catalyst deactivation under specific conditions.