QUITREM - QTNANO - Computational screening of silver-based single-atom alloys catalysts for CO2 reduction - J. Chem. Phys. 160, 094706 (2024)
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资源简介：
This dataset outlines the key inputs and outputs from the published work Computational screening of silver-based single-atom alloys catalysts for CO2 reduction (DOI: 10.1063/5.0192055) 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 (Cu, Co, Fe, Ni, Rh, and Ir) 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.
创建时间：
2025-01-20
