Reactive and Nonreactive Scattering of HCl from Au(111): An Ab Initio Molecular Dynamics Study

[Image: see text] The HCl + Au(111) system has recently become a benchmark for highly activated dissociative chemisorption, which presumably is strongly affected by electron–hole pair excitation. Previous dynamics calculations, which were based on density functional theory at the generalized gradien...

Descripción completa

Detalles Bibliográficos
Autores principales: Füchsel, Gernot, Zhou, Xueyao, Jiang, Bin, Juaristi, J. Iñaki, Alducin, Maite, Guo, Hua, Kroes, Geert-Jan
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2019
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6366682/
https://www.ncbi.nlm.nih.gov/pubmed/30740194
http://dx.doi.org/10.1021/acs.jpcc.8b10686

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6366682/
https://www.ncbi.nlm.nih.gov/pubmed/30740194
http://dx.doi.org/10.1021/acs.jpcc.8b10686

Ejemplares similares