The search for molecular corks beyond carbon monoxide: A quantum mechanical study of N-Heterocyclic carbene adsorption on Pd/Cu(111) and Pt/Cu(111) single atom alloys

Simpson, Scott

doi:10.1016/j.jciso.2021.100013

We provide a summary of contemporary computational tools utilized in the study of adsorbate interactions with solid-state materials from the perspective of a quantum chemist. This work contains a focused theoretical primer of interactions between the molecular orbitals of an adsorbate and the electronic bands of a solid as well as a review of the promising methodologies for disentangling these contributions. We apply these tools in a methodological fashion to density functional theory (DFT) calculations of molecular hydrogen (H2), H2 adsorbed to the pristine Cu(111) surface, and H2 adsorbed to a single atom alloy comprised of palladium and copper (Pd/Cu(111)) to provide chemically intuitive explanations of bonding in these systems.

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