Dataset

water_and_Cu+_synergy_in_selective_CO2_hydrogenation_to_methanol_over_Cu/MgO_catalysts



Download Dataset XYZ file

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_VillanuevaLustembergZhaoSorianoConcepcionPirovano__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
Elements C (1.4%)
Cu (4.93%)
H (13.89%)
Mg (34.91%)
O (44.87%)
Number of Data Objects 14,957
Number of Configurations 14,962
Number of Atoms 1,043,709
Links https://doi.org/10.1021/jacs.3c10685
https://doi.org/10.24435/materialscloud:tz-pn
Configuration Sets by Name (None)
Configuration Sets by ID (None)
Data Objects Too many to display
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.