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

Description

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.

Institutions

• Universidade de Sao Paulo
• Centro Federal de Educacao Tecnologica de Minas Gerais

Categories

Funders

• Fundação de Amparo à Pesquisa do Estado de Minas Gerais

  Federal Government of Brazil

  Brazil

  Grant ID: APQ-00597-22
• Fundação de Amparo à Pesquisa do Estado de São Paulo

  Brazil

  Grant ID: 017/11631 -2 , 2018/21401-7 , 2019/05561-7 , 2021/07129- 5
• National Council for Scientific and Technological Development

  Ministry of Science, Technology and Innovation

  Brazil

  Grant ID: 311508-2021-9

Licence