Surface Catalysis and Diffusion

Research notes on surface science phenomena studied through molecular simulation, including catalytic oscillations, adatom diffusion, and self-diffusion on metal surfaces.

Year	Paper	Key Idea
1984	Adatom Dimer Diffusion on fcc(111) Crystal Surfaces	Identifying simultaneous multiple jumps in adatom dimer diffusion
1985	Kinetic Oscillations in CO Oxidation on Pt(100): Theory	Coupled ODEs explaining CO oxidation via surface phase transitions
1989	Dynamical Corrections to TST for Surface Diffusion	Dynamical corrections revealing bounce-back recrossings at low T
1992	Oscillatory CO Oxidation on Pt(110): Temporal Modeling	Kinetic model for temporal self-organization in catalytic oxidation
1994	In Situ XRD of Oxidation-Reduction Oscillations on Pt/SiO2	XRD validation of oxide model for kinetic rate oscillations
1994	MD Simulation of Self-Diffusion on Metal Surfaces (1994)	Iridium surface diffusion confirming atomic exchange mechanisms

Molecular Simulation

Graph of the Lennard-Jones 12-6 potential showing the characteristic attractive and repulsive forces

Dynamical Corrections to TST for Surface Diffusion

This paper bridges Molecular Dynamics and Transition State Theory by applying a dynamical corrections formalism to surface diffusion, identifying a low-temperature bounce-back mechanism causing non-Arrhenius behavior.

Molecular Simulation

Carbon monoxide molecule adsorbed on Pt(100) FCC surface in hollow site configuration

In Situ XRD of Oxidation-Reduction Oscillations on Pt/SiO2

This study provides the first direct experimental proof that rate oscillations in catalytic CO oxidation on supported Pt are driven by a periodic oxidation and reduction of the catalyst surface. By monitoring Bragg peak intensities in situ, the authors confirm the ‘oxide model’ over competing reconstruction or carbon models.

Molecular Simulation

Kinetic Oscillations in CO Oxidation on Pt(100): Theory

Imbihl et al. establish the first detailed microscopic model for CO oxidation oscillations on Pt(100), identifying the adsorbate-induced hex to 1x1 phase transition as the driving force. The study combines linear stability analysis with numerical reaction-diffusion simulations.

Molecular Simulation

MD Simulation of Self-Diffusion on Metal Surfaces (1994)

A molecular dynamics investigation using EAM and many-body potentials to elucidate atomic exchange mechanisms on Iridium surfaces, verifying Field Ion Microscope observations.

Molecular Simulation

Replication of Figure 7 showing stable oscillations in CO oxidation on Pt(110)

Oscillatory CO Oxidation on Pt(110): Temporal Modeling

This paper presents a 4-variable kinetic model coupling surface reaction dynamics with structural phase transitions to reproduce complex oscillatory behavior on Pt(110).

Molecular Simulation

Visualization of argon dimer on fcc(111) surface

Adatom Dimer Diffusion on fcc(111) Crystal Surfaces

This molecular dynamics study reveals that adatom dimers on fcc(111) surfaces exhibit simultaneous multiple jumps at intermediate temperatures, migrating with mobility comparable to single adatoms.