Dataset

water_and_Cu+_synergy_in_selective_CO2_hydrogenation_to_methanol_over_Cu/MgO_catalysts


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Name :
water_and_Cu+_synergy_in_selective_CO2_hydrogenation_to_methanol_over_Cu/MgO_catalysts
Extended ID :
water_and_Cu+_synergy_in_selective_CO2_hydrogenation_to_methanol_over_Cu/MgO_catalysts__Villanueva-Lustemberg-Zhao-Soriano-Concepcion-Pirovano__DS_kl12pfupgv5e_0
ColabFit ID :
DS_kl12pfupgv5e_0
Files :
colabfitspec.json
Description :
This dataset was created to investigate the role of surface water and hydroxyl groups in facilitating spontaneous CO₂ activation at Cu⁺ sites and the formation of monodentate formate species in the context of using CO2 hydrogenation to produce methanol.
Authors :
Estefanía Fernández Villanueva, Pablo Germán Lustemberg, Minjie Zhao, Jose Soriano, Patricia Concepción, María Verónica Ganduglia Pirovano
DOI :
10.60732/cea60472 https://commons.datacite.org/doi.org/10.60732/cea60472 https://doi.datacite.org/dois/10.60732%2Fcea60472 https://doi.org/10.60732/cea60472 Cite as: Villanueva, E. F., Lustemberg, P. G., Zhao, M., Soriano, J., Concepción, P., and Pirovano, M. V. G. "water and Cu+ synergy in selective CO2 hydrogenation to methanol over Cu/MgO catalysts." ColabFit, 2024. https://doi.org/10.60732/cea60472.
For other citation formats, see the DataCite Fabrica page for this dataset.
Num. Configurations :
14,955
Num. Atoms :
1,043,206
Downloads :
23
Calculated Property Types :
atomic_forces cauchy_stress energy
Elements :
C (1.4%) Cu (4.93%) H (13.89%) Mg (34.91%) O (44.87%)
Methods :
DFT-PBE+D3
Software :
VASP 6.3.0
Publication Link :
https://doi.org/10.1021/jacs.3c10685
Data Source Link :
https://doi.org/10.24435/materialscloud:tz-pn
Configuration Sets by Name :
Configuration Sets by ID :
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