Spillover on supported catalysts - Dynamic Monte Carlo study
Lukasz Cwiklik, Barbara Jagoda-Cwiklik, Marek Frankowicz
Abstract
The kinetics of a 2A + B2 = 2AB reaction on supported metal catalyst with spillover effects is investigated using Dynamic Monte Carlo simulations. In the presented model A particles can adsorb reversibly on both metal clusters and the support whereas B2 particles can adsorb dissociatively only on metal clusters. Particles A can diffuse from the support to metal clusters and vice versa. The model describes CO oxidation on Pd/Al2O3 catalyst. Steady-state reaction rates and surface coverages are investigated as functions of partial pressures of reactants in the gas phase. Simulations show that spillover effects change the reaction rate dramatically by increasing it and widening the pressure window of the reaction. In systems with spillover the reaction driven by an adsorption channel, in addition to a spillover channel, is observed. The character of the dependence of the reaction rate on reactants' partial pressures can be controlled by changes of spillover and adsorption channel contributions.
Create a lesson
Related papers
Molecular Geometry Understanding Has Unintendedly Emerged in Frontier Large Language Models
Gregorii A. Semakin, Timofey V. Losev, Ilya V. Prolomov et al.
Truncated automatic sparse differentiation for machine learning interatomic potentials
Marcel F. Langer, Adrian Hill, Michele Ceriotti
Collective Ion Dynamics from Finite-Volume Fluctuations in Model Explicit-Solvent Electrolytes
Jeongmin Kim
FOSY: Segmental Backbone Assignment in Intrinsically Disordered Proteins
Dmitry M. Lesovoy, Tatiana Agback, Panagiota S. Georgoulia et al.
Efficient tensorized evaluation of permutation invariant polynomials for representing potential energy surfaces
Junhong Li, Kaisheng Song, Hua Guo et al.
DFT GGA based datasets for H2O potential energy surfaces, permanent moment and polarizability tensors
Anoop Ajaya Kumar Nair, Elvar Örn Jónsson