Dataset

water_and_Cu+_synergy_in_selective_CO2_hydrogenation_to_methanol_over_Cu/MgO_catalysts


Dataset Downloads Coming Soon

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-Concepción-Pirovano__DS_kl12pfupgv5e_0
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.
Calculated Property Types atomic_forces
cauchy_stress
energy
Elements C (1.4%)
Cu (4.93%)
H (13.89%)
Mg (34.91%)
O (44.87%)
Number of Configurations 14,962
Number of Atoms 1,043,709
Links https://doi.org/10.24435/materialscloud:tz-pn
https://doi.org/10.1021/jacs.3c10685
Configuration Sets by Name (None)
Configuration Sets by ID (None)
Calculated Properties
ColabFit ID DS_kl12pfupgv5e_0
Files colabfitspec.json

No uploaded content is transferred in ownership from the original creators to ColabFit. All content is distributed under the license specified by its contributor who has stated that he or she has the authority to share it under the specified license.