QUITREM - QTNANO - Influence of Co Doping on Copper Nanoclusters for CO2 Electroreduction - ACS Omega 2024, 9, 47, 47114–47121

Published: 20 January 2025| Version 1 | DOI: 10.17632/47zk74jcd7.1
Contributors:
Guilherme Nascimento,
,
,

Description

This dataset outlines the key inputs and outputs from the published work Influence of Co Doping on Copper Nanoclusters for CO2 Electroreduction (DOI: 10.1021/acsomega.4c07514) and is organized into the following categories: 1) Cu55_clean: Includes calculations performed on the cluster without molecules and without dopants. 2) Cu55_dopant: Contains calculations related to substrates with single-atom (SA) dopants (Fe, Ni, Co) but without molecules. 3) Cu55_molecules: Represents calculations for clusters with molecules (CO, CHO, COH) but without dopants. 4) Cu55_molecules_dopant: Encompasses calculations for clusters with molecules (CO, CHO, COH) and SA dopants. 5) DOS: Includes density of states (DOS) calculations for the clusters. 6) Vibrational_frequencies: Contains vibrational frequency calculations for the structures of molecules adsorbed on the clusters. 7) Molecules: Gas-phase isolated molecules calculations.

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Institutions

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

Categories

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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