Journal
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
Volume 7, Issue 2, Pages 327-331Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpclett.5b02737
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Funding
- National Science Foundation [CHE-1462019]
- Basque Departamento de Educacion, Universidades e Investigacion
- University of the Basque Country UPV/EHU [IT-756-13]
- Spanish Ministerio de Economia y Competitividad [FIS2013-48286-C2-2-P.]
- Division Of Chemistry
- Direct For Mathematical & Physical Scien [1462109] Funding Source: National Science Foundation
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The influence of electron hole pairs in dissociative chemisorption of a polyatomic molecule (water) on metal surfaces is assessed for the first time using a friction approach. The atomic local density dependent friction coefficients computed based on a free electron gas embedding model are employed in classical molecular dynamics simulations of the water dissociation dynamics on rigid Ni(111) using a recently developed nine dimensional interaction potential energy surface for the system. The results indicate that nonadiabatic effects are relatively small and they do not qualitatively alter the mode specificity in the dissociation.
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