About: Thermal N-H Bond Activation on Anionic and Cationic Platinum Clusters: Non-Predetermined Reaction Pathways Indicate Transitions to a Bulk Surface Reactivity

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
Description	Reactions of cationic and anionic platinum clusters Pt-n(+/-), n=1-5, with NH3 are studied by FT-ICR mass spectrometry and DFT calculations. With cationic clusters, radiative association of an intact NH3 is the dominant reaction channel. On anionic clusters, NH3 undergoes reductive elimination of molecular hydrogen, with nitride and hydride bound at remote sites of the cluster. Nitride assumes a bridge position, while hydride is bound atop a single platinum atom. On the [Pt-n,NH3](-) potential energy surface, for n=4 fifteen local minima and connecting transition states were identified with relevance to the hydrogen formation reaction, and 12 local minima were identified for n=5. These potential energy surfaces offer a rich variety of pathways, illustrating a key feature of a successful bulk catalyst: The variety of pathways helps the catalyst to work over a wide range of temperatures and pressures. Reactions of cationic and anionic platinum clusters Pt-n(+/-), n=1-5, with NH3 are studied by FT-ICR mass spectrometry and DFT calculations. With cationic clusters, radiative association of an intact NH3 is the dominant reaction channel. On anionic clusters, NH3 undergoes reductive elimination of molecular hydrogen, with nitride and hydride bound at remote sites of the cluster. Nitride assumes a bridge position, while hydride is bound atop a single platinum atom. On the [Pt-n,NH3](-) potential energy surface, for n=4 fifteen local minima and connecting transition states were identified with relevance to the hydrogen formation reaction, and 12 local minima were identified for n=5. These potential energy surfaces offer a rich variety of pathways, illustrating a key feature of a successful bulk catalyst: The variety of pathways helps the catalyst to work over a wide range of temperatures and pressures. (en)
Title	Thermal N-H Bond Activation on Anionic and Cationic Platinum Clusters: Non-Predetermined Reaction Pathways Indicate Transitions to a Bulk Surface Reactivity Thermal N-H Bond Activation on Anionic and Cationic Platinum Clusters: Non-Predetermined Reaction Pathways Indicate Transitions to a Bulk Surface Reactivity (en)
skos:prefLabel	Thermal N-H Bond Activation on Anionic and Cationic Platinum Clusters: Non-Predetermined Reaction Pathways Indicate Transitions to a Bulk Surface Reactivity Thermal N-H Bond Activation on Anionic and Cationic Platinum Clusters: Non-Predetermined Reaction Pathways Indicate Transitions to a Bulk Surface Reactivity (en)
skos:notation	RIV/60461373:22340/09:00021849!RIV10-MSM-22340___
http://linked.open...avai/riv/aktivita	S
http://linked.open...avai/riv/aktivity	S
http://linked.open...iv/cisloPeriodika	34
http://linked.open...vai/riv/dodaniDat	2010
http://linked.open...aciTvurceVysledku	Ončák, Milan
http://linked.open.../riv/druhVysledku	J - Článek v odborném periodiku
http://linked.open...iv/duvernostUdaju	S - Úplné a pravdivé údaje nepodléhající ochraně podle zvláštních právních předpisů
http://linked.open...titaPredkladatele	Vysoká škola chemicko-technologická v Praze / Fakulta chemicko-inženýrská
http://linked.open...dnocenehoVysledku	346209
http://linked.open...ai/riv/idVysledku	RIV/60461373:22340/09:00021849
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	DENSITY-FUNCTIONAL CALCULATIONS; RADIATIVE ASSOCIATION KINETICS; FORBIDDEN CHEMICAL-REACTIONS; AB-INITIO PSEUDOPOTENTIALS; SMALL METAL-CLUSTERS; O-ATOM TRANSPORT; GUIDED ION-BEAM; GAS-PHASE; CATALYTIC-OXIDATION; METHANE ACTIVATION (en)
http://linked.open.../riv/klicoveSlovo	GAS-PHASE DENSITY-FUNCTIONAL CALCULATIONS AB-INITIO PSEUDOPOTENTIALS CATALYTIC-OXIDATION FORBIDDEN CHEMICAL-REACTIONS GUIDED ION-BEAM METHANE ACTIVATION O-ATOM TRANSPORT RADIATIVE ASSOCIATION KINETICS SMALL METAL-CLUSTERS
http://linked.open...odStatuVydavatele	DE - Spolková republika Německo
http://linked.open...ontrolniKodProRIV	[2A108D728CF6]
http://linked.open...i/riv/nazevZdroje	Chemistry A European Journal
http://linked.open...in/vavai/riv/obor	CF
http://linked.open...ichTvurcuVysledku	1 (xsd:int)
http://linked.open...cetTvurcuVysledku	6 (xsd:int)
http://linked.open...UplatneniVysledku	2009
http://linked.open...v/svazekPeriodika	15
http://linked.open...iv/tvurceVysledku	Ončák, Milan Beyer, Martin K. Cao, Yali Hoeckendorf, Robert F. Schwarz, Helmut Zahradnik, Rudolf
http://linked.open...ain/vavai/riv/wos	000269389700015
issn	0947-6539
number of pages	10 (xsd:int)
http://localhost/t...ganizacniJednotka	22340
is http://linked.open...avai/riv/vysledek of	Thermal N-H Bond Activation on Anionic and Cationic Platinum Clusters: Non-Predetermined Reaction Pathways Indicate Transitions to a Bulk Surface Reactivity Thermal N-H Bond Activation on Anionic and Cationic Platinum Clusters: Non-Predetermined Reaction Pathways Indicate Transitions to a Bulk Surface Reactivity Thermal N-H Bond Activation on Anionic and Cationic Platinum Clusters: Non-Predetermined Reaction Pathways Indicate Transitions to a Bulk Surface Reactivity Thermal N-H Bond Activation on Anionic and Cationic Platinum Clusters: Non-Predetermined Reaction Pathways Indicate Transitions to a Bulk Surface Reactivity

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