A reaction route network for methanol decomposition on a Pt(111) surface.
artificial force induced reaction method
kinetic analysis
methanol decomposition
platinum surface
reaction route network
Journal
Journal of computational chemistry
ISSN: 1096-987X
Titre abrégé: J Comput Chem
Pays: United States
ID NLM: 9878362
Informations de publication
Date de publication:
15 Nov 2021
15 Nov 2021
Historique:
revised:
17
07
2021
received:
23
04
2021
accepted:
02
08
2021
pubmed:
26
8
2021
medline:
26
8
2021
entrez:
25
8
2021
Statut:
ppublish
Résumé
A reaction route network for the decomposition reaction of methanol on a Pt(111) surface was constructed by using the artificial force-induced reaction (AFIR) method, which can search for reaction paths automatically and systematically. Then, the network was kinetically analyzed by applying the rate constant matrix contraction (RCMC) method. Specifically, the time hierarchy of the network, the time evolution of the population initially given to CH
Types de publication
Journal Article
Langues
eng
Sous-ensembles de citation
IM
Pagination
2163-2169Subventions
Organisme : Core Research for Evolutional Science and Technology
ID : JPMJCR14L5
Organisme : Exploratory Research for Advanced Technology
ID : JPMJER1903
Organisme : Ministry of Education, Culture, Sports, Science and Technology
Organisme : JSPS-World Premier International Research Center Initiative
Informations de copyright
© 2021 Wiley Periodicals LLC.
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