Name: water and Cu+ synergy in selective CO2 hydrogenation to methanol over Cu/MgO catalysts
License: CC-BY-4.0

Dataset

water_and_Cu+_synergy_in_selective_CO2_hydrogenation_to_methanol_over_Cu/MgO_catalysts

Download Dataset XYZ files Download Dataset Parquet files

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	PO_1007283460443205384675653 PO_1007683558103048951540026 PO_1019519613912200850638368 PO_1025834296253061826640942 PO_1072455890444620246410804 PO_1092285766120478920688135 PO_1103733240711501809436107 PO_1136160173108607010155585 PO_1140470001659911318560902 PO_1149096673357952818240902 PO_1160738877251403297860635 PO_1173839993441982281031251 PO_1188028525292751864037425 PO_1221047671639694107470074 PO_1228774466123294812133451 PO_1245968206930677345762226 PO_1249004623999611048395177 PO_1257836596987413866052360 PO_1272192838182870697032697 PO_1285862760507025007395654 PO_1301689627555125895940670 PO_1329753959537690648108665 PO_1330136683380626876602772 PO_1517486086253260159320516 PO_1808325081133793065279619 PO_1818761754964382718169669 PO_1819991707005703300875432 PO_2007257370772374113845621 PO_2046104873827374638008361 PO_2292107303440207905966239 PO_2383447147559314676923152 PO_2718901956817707722228862 PO_2788249857862347064994579 PO_3200412149190307039470965 PO_3466856498787193418246539 PO_3892280916468979175047397 PO_4391491044733740547829379 PO_4527676838610630968589089 PO_4575494041985525949291262 PO_4764017403114530140396045 PO_4869093228892448670628542 PO_4935972653450475587983947 PO_5046560152734162763033202 PO_5062425216624783864214630 PO_5175126035912224272491658 PO_5183427433581330799453605 PO_5217012028574902295771986 PO_5429659876424107955676347 PO_5524704962450030518345003 PO_5590431932223025360350364 PO_5699531544394568156765252 PO_5866293396047127643857837 PO_6108810795909256901756472 PO_6387420940630665919343162 PO_6867792068640070159438867 PO_6898172511208363608901300 PO_7315285275714075248152161 PO_7408254450023213182546041 PO_7411243700104167317835900 PO_7461662293016940636168080 PO_7756927908103902800772182 PO_8005938959509773911174738 PO_8041466766195759474579839 PO_8260689343731884580341576 PO_8314541578430402348317084 PO_8695148778265954089305918 PO_8829684431923341559632601 PO_8914256350536247270919201 PO_8947537050447247401401953 PO_9012301558249131759927742 PO_9015049336297574498873194 PO_9030409206819525271114722 PO_9078842001509231751821385 PO_9276521168470063904464288 PO_9877364714531816821009807
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.