Molecular dynamics simulations of supported metal nanocatalyst formation by plasma sputtering

•Review on MD simulations of nanocatalyst growth under magnetron sputter deposition.•MD allows a detailed understanding of catalyst growth under magnetron sputtering deposition.•Comparison with experiments of nanocatalyst composition, structure and morphology.•Future perspectives, including multimetallic catalysts and improved force fields.

Magnetron sputtering is a widely used physical vapor deposition technique for deposition and formation of nanocatalyst thin films and clusters. Nevertheless, so far only few studies investigated this formation process at the fundamental level. We here review atomic scale molecular dynamics simulations aimed at elucidating the nanocatalyst growth process through magnetron sputtering. We first introduce the basic magnetron sputtering background and machinery of molecular dynamics simulations, and then describe the studies conducted in this field so far. We also present a perspective view on how the field may be developed further.

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