Hydrogen dissociation on metal surfaces: A semi-empirical approach

Autor:	Nour Ghassemi, E.
Přispěvatelé:	Kroes, G.J., Somers, M.F., Overkleeft, H.S., Koper, M.T.M., GroB, A., Groenenboom, G.C., Díaz, C., Groot, I.M.N., Leiden
Jazyk:	angličtina
Rok vydání:	2019
Předmět:	Classical dynamics Density functional theory Quantum dynamics SRP Molecular beam
Zdroj:	None
Popis:	This research was about to better understanding of heterogeneous catalyzed processes which would help to design better and more efficient catalysts but it is hard to achieve because of their high level of complexity. In this way, we compared molecular beam experiments with molecular dynamics simulations to improve over the theoretical method used, called density functional theory (DFT), to achieve chemical accuracy (i.e., errors smaller than 1 kcal/mol) for the reaction studied.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=dedup_wf_001::6613a85225af626df15c6617e6c7b86e https://hdl.handle.net/1887/76855 Zobrazit plný text záznamu