Abstract:Theoretical gas-surface models that describe adsorption over a wide range of coverages can provide qualitative insight into chemical phenomena that occur at intermediate to high coverages, such as subsurface adsorption, surface reconstruction, and industrial heterogeneous catalysis. However, most atomistic, quantum-mechanical models of gassurface adsorption are limited to low adsorbate coverage due to the large computational cost of models built using many surface atoms and adsorbates. To investigate adsorptio… Show more
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