Direct versus hydrogen-assisted dissociation of CO on iron surfaces: Kinetic Monte Carlo and microkinetic modeling

dc.creatorAmaya Roncancio, Sebastian
dc.creatorArroyo Gómez, José Joaquín
dc.creatorLinares, Daniel Humberto
dc.creatorSapag, Manuel Karim
dc.date.accessioned2021-02-04T14:35:51Z
dc.date.accessioned2022-10-15T15:34:48Z
dc.date.available2021-02-04T14:35:51Z
dc.date.available2022-10-15T15:34:48Z
dc.date.created2021-02-04T14:35:51Z
dc.date.issued2020-02
dc.identifierAmaya Roncancio, Sebastian; Arroyo Gómez, José Joaquín; Linares, Daniel Humberto; Sapag, Manuel Karim; Direct versus hydrogen-assisted dissociation of CO on iron surfaces: Kinetic Monte Carlo and microkinetic modeling; Elsevier Science; Journal of Molecular Structure; 1201; 2-2020; 1-6
dc.identifier0022-2860
dc.identifierhttp://hdl.handle.net/11336/124785
dc.identifierCONICET Digital
dc.identifierCONICET
dc.identifier.urihttps://repositorioslatinoamericanos.uchile.cl/handle/2250/4403595
dc.description.abstractMicrokinetic modelling in conjunction with Kinetic Monte Carlo (KMC) simulations were employed to study the direct versus hydrogen-assisted dissociation of CO on iron surfaces. For the activation barriers of the reactions, DFT documentation was considered. The production of C, O, HCO, COH, CH, and OH was assessed to compare the behaviour of CO⇌C + O, H + CO⇌CH + O and H + CO⇌C + OH reactions at identical conditions of pressure and temperature. It was observed that, for the studied temperature conditions 300–450 K, the reactions coexist to 300–370 K, and present selective predominance depending of the temperature range, being the direct dissociation of CO the route with the highest conversion at temperatures above 450 K, and hydrogen-assisted the main reaction between 350 and 400 K.
dc.languageeng
dc.publisherElsevier Science
dc.relationinfo:eu-repo/semantics/altIdentifier/doi/http://dx.doi.org/10.1016/j.molstruc.2019.127188
dc.relationinfo:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/abs/pii/S0022286019312979
dc.rightshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.rightsinfo:eu-repo/semantics/restrictedAccess
dc.subjectCO DISSOCIATION
dc.subjectHYDROGEN-ASSISTED DISSOCIATION
dc.subjectKINETIC MONTE CARLO
dc.subjectMICROKINETIC MODELLING
dc.titleDirect versus hydrogen-assisted dissociation of CO on iron surfaces: Kinetic Monte Carlo and microkinetic modeling
dc.typeinfo:eu-repo/semantics/article
dc.typeinfo:ar-repo/semantics/artículo
dc.typeinfo:eu-repo/semantics/publishedVersion


Este ítem pertenece a la siguiente institución