QUITREM - QTNANO - The role of single-atom Rh-dopants in the adsorption properties of OH and CO on stepped Ag(211) surfaces - Phys. Chem. Chem. Phys., 2023,25, 4939-4949

This dataset outlines the key inputs and outputs from the published work The role of single-atom Rh-dopants in the adsorption properties of OH and CO on stepped Ag(211) surfaces (DOI: 10.1039/D2CP04376A) and is organized into the following categories: 1) low_muller_Ag: Calculations of Ag(100), Ag(110), and Ag(111). 2) Ag211_Clean: Clean calculations of Ag(211) without dopants and molecules. 3) Ag211_dopant: Calculations of Ag(211) doped with Rh without molecules. 4) Ag211_dopant_molecule: Adsorption of molecules on doped Ag(211) surface. 5) bulk: Bulk calculations for Ag. 6) isolated_molecules: Gas-phase molecules calculations.