QUITREM - QTNANO - Computational screening of silver-based single-atom alloys catalysts for CO2 reduction - J. Chem. Phys. 160, 094706 (2024)

Published: 20 January 2025| Version 1 | DOI: 10.17632/xbrw4k2yyz.1
Contributors:
Marionir Neto,
,
,

Description

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.

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Institutions

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

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Data Management

Funding

Fundação de Amparo á pesquisa de Minas Gerais

APQ-00597-22

Conselho Nacional de Desenvolvimento Científico e Tecnológico

311508-2021-9

São Paulo Research Foundation

017/11631 -2 , 2018/21401-7 , 2019/05561-7 , 2021/07129- 5

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