/Ni_111_C/TSs TS_CHOH__CH+OH_

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INCAR		755 B	Unknown	Download
output.cml		117.35 kB	Chemical Markup Language	Download

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Manuscript title: Nickel Dynamics Switches the Selectivity of CO2 Hydrogenation

Journal: Angew. Chem. Int. Ed.

Full metadata record

DC Field	Value	Language
dc.contributor.author	González Acosta, José Manuel	-
dc.date.accessioned	2024-09-13T10:44:10Z	-
dc.date.available	2024-10-10T12:28:58Z	-
dc.date.created	2024-09-13T12:44:08.70269+02:00	-
dc.date.issued	2024-09-13T12:44:08.70269+02:00	-
dc.identifier.uri	https://iochem-bd.iciq.es/browse/handle/100/94985	-
dc.description	Transition state on Ni(111) with 1 Carbon embedded from CHOH to CH+OH	-
dc.publisher	Institute of Chemical Research of Catalonia	-
dc.relation	Original title: Nickel Dynamics Switches the Selectivity of CO2 Hydrogenation DOI: 10.1002/anie.202417392 Journal: Angew. Chem. Int. Ed.	*
dc.relation.uri	http://dx.doi.org/10.1002/anie.202417392	*
dc.rights	CC BY 4.0 (c) Institute of Chemical Research of Catalonia, 2024	-
dc.rights.uri	http://creativecommons.org/licenses/by/4.0/	-
dc.title	/Ni_111_C/TSs TS_CHOH__CH+OH_	-
dc.type	dataset	-
dc.date.updated	2024-09-13T10:44:10Z	-
cml.program.name	vasp	en
cml.program.version	5.4.4	en
cml.program.other	18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	en
cml.method	DFT	en
cml.shelltype	Open shell	en
cml.energy.value	-282.25171309	en
cml.energy.units	eV	en
cml.formula.generic	C2H2Ni48O	en
cml.calculationtype	Geometry optimization	en
cml.hassolvent	false	en
cml.hasvibrationalfrequencies	false	en
cml.numberofjobs	1	en
cml.hasmolecularorbitals	false	en
Appears in Collections:	Ni-CO2 - DOI: 10.19061/iochem-bd-1-330

Please use this identifier to cite or link to this item: https://iochem-bd.iciq.es/browse/handle/100/94985

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