Theoretical & Computational Tools for Modeling of Energy Relevant Catalysis on Multiple Scales Research Highlights

Enhanced dynamics of nanostructures on Au(111) surfaces: facile mass transport mediated by adsorbed Au-S complexes

Accelerated decay of Au nanoclusters (NCs) on Au(111) is revealed

Reshaping of Truncated Pd Nanocubes

Realistic Atomistic-Level and Coarse-Grained Modeling of Energy Landscapes and Kinetics

Complex oscillatory decrease with size in the diffusivity of epitaxially-supported 3D metal nanoclusters

Theoretical analysis reveals a complex oscillatory decay in the diffusivity of {100}-epitaxially supported fcc metal nanoclusters (NCs) with increasing size. NCs have a 3D structure for weak adhesion to oxide or other supports.
Results contrast traditional assumptions of monotonic decay with increasing size.

Stability of metal-sulfur complexes on metal surfaces and ramifications for the fluxional dynamics of surfaces under reaction conditions

Theoretical analysis of the stability of M3S3 complexes on various metal M surfaces, and development of a framework to systematically compare this with the gas-phase behavior.

Predictive Beyond-Mean-Field Rate Equations and Precise Energetics for Catalytic Surface Reactions

A long-standing challenge is the development of realistic molecular-level models for catalytic reactions on metal surfaces under low-pressure conditions. Here interactions between adsorbed reactant species produce subtle reactant adlayer ordering and also impact both (non-reactive) desorption and reaction kinetics.